| Identification code | Li7Si2S7I_240K |
| Empirical formula | ILi7S7Si2 |
| Formula weight | 456.08 |
| Temperature/K | 240.0 |
| Crystal system | monoclinic |
| Space group | P21/n |
| a/Å | 14.9262(4) |
| b/Å | 6.03230(10) |
| c/Å | 15.1463(4) |
| α/° | 90 |
| β/° | 105.853(3) |
| γ/° | 90 |
| Volume/Å3 | 1311.89(6) |
| Z | 4 |
| ρcalcg/cm3 | 2.309 |
| μ/mm‑1 | 3.406 |
| F(000) | 856.0 |
| Crystal size/mm3 | 0.03 × 0.02 × 0.02 |
| Radiation | synchrotron (λ = 0.6889) |
| 2Θ range for data collection/° | 3.29 to 50.99 |
| Index ranges | -18 ≤ h ≤ 18, -7 ≤ k ≤ 7, -18 ≤ l ≤ 18 |
| Reflections collected | 16711 |
| Independent reflections | 2667 [Rint = 0.0398, Rsigma = 0.0194] |
| Data/restraints/parameters | 2667/20/208 |
| Goodness-of-fit on F2 | 1.163 |
| Final R indexes [I>=2σ (I)] | R1 = 0.0304, wR2 = 0.0996 |
| Final R indexes [all data] | R1 = 0.0309, wR2 = 0.1000 |
| Largest diff. peak/hole / e Å-3 | 1.53/-0.75 |
| Atom | x | y | z | U(eq) |
|---|---|---|---|---|
| Si1 | 5849.8(6) | 3535.2(16) | 3911.8(6) | 16.5(2) |
| Si2 | 5797.2(6) | 3579.5(16) | 1507.8(6) | 16.7(2) |
| Li1 | 4965(5) | 9253(13) | 2479(5) | 36.2(16) |
| Li2 | 6899(6) | 7711(18) | 3047(6) | 50(3) |
| Li3 | 3446(7) | 2774(15) | 2146(6) | 41(2) |
| Li4 | 4717(11) | 8860(30) | 4609(12) | 44(3) |
| Li5 | 6780(20) | 8270(60) | 5320(20) | 37(2) |
| Li6 | 3447(11) | 3480(40) | 4478(12) | 49(5) |
| Li7 | 5902(10) | 3760(30) | 6146(9) | 36(3) |
| Li8 | 4853(11) | -870(30) | 255(12) | 46(4) |
| Li9 | 6838(13) | 8010(40) | 564(14) | 51(5) |
| Li10 | 5872(9) | 3670(20) | -731(8) | 29(3) |
| Li11 | 3301(16) | 3310(60) | -310(20) | 47(7) |
| Li13 | 7040(30) | 8390(60) | 5100(20) | 38(2) |
| I1 | 3128.8(2) | 7422.0(4) | 1977.6(2) | 22.55(13) |
| S1 | 4521.3(7) | 2099.4(16) | 3660.0(7) | 22.6(2) |
| S2 | 6784.4(8) | 2468.6(14) | 5142.5(7) | 21.8(2) |
| S3 | 5750.4(7) | 6997.5(16) | 3892.0(7) | 22.5(2) |
| S4 | 6514.9(7) | 2331.7(14) | 2878.6(7) | 18.7(2) |
| S5 | 4451.7(7) | 2208.1(16) | 1106.9(7) | 21.9(2) |
| S6 | 6648.7(7) | 2375.9(15) | 717.2(7) | 23.0(2) |
| S7 | 5813.7(7) | 7049.6(16) | 1512.9(7) | 22.4(2) |
| Atom | U11 | U22 | U33 | U23 | U13 | U12 |
|---|---|---|---|---|---|---|
| Si1 | 18.1(5) | 15.4(5) | 16.8(4) | -0.7(4) | 5.9(4) | -0.7(3) |
| Si2 | 17.5(4) | 16.0(5) | 17.4(4) | -1.2(4) | 6.1(4) | -0.8(3) |
| Li1 | 31(4) | 38(4) | 40(4) | 4(3) | 12(3) | 4(3) |
| Li2 | 27(5) | 83(9) | 35(5) | 15(4) | 0(4) | -8(4) |
| Li3 | 43(5) | 47(5) | 42(5) | 6(3) | 23(4) | 8(4) |
| Li4 | 40.8(19) | 48(7) | 52(7) | 10(5) | 26(3) | 5(3) |
| Li5 | 40.6(18) | 46(5) | 34.0(19) | -6.2(19) | 23.9(14) | 3.7(17) |
| Li6 | 30(8) | 72(13) | 41(9) | -26(9) | 0(7) | 1(8) |
| Li7 | 32(5) | 51(6) | 28(6) | 0(4) | 11(5) | 2(3) |
| Li8 | 36(8) | 59(11) | 39(9) | -20(8) | 5(7) | 18(8) |
| Li9 | 41(9) | 65(13) | 57(10) | 17(10) | 27(8) | 4(9) |
| Li10 | 32(6) | 35(7) | 19(6) | 1(5) | 7(5) | 2(5) |
| Li11 | 28(11) | 55(18) | 69(17) | 14(15) | 32(11) | -1(11) |
| Li13 | 40.9(18) | 46(6) | 35.0(18) | -4.0(19) | 24.5(15) | 5.6(17) |
| I1 | 19.39(19) | 22.79(19) | 25.52(19) | -1.10(8) | 6.22(13) | -0.38(8) |
| S1 | 17.8(5) | 21.1(4) | 28.6(5) | 1.5(4) | 5.8(4) | -2.8(3) |
| S2 | 20.0(5) | 26.8(5) | 17.7(5) | 1.9(3) | 3.7(4) | 2.9(3) |
| S3 | 27.4(5) | 15.7(4) | 25.1(5) | -1.6(4) | 8.4(4) | -0.5(4) |
| S4 | 18.4(5) | 19.6(5) | 18.2(5) | -0.8(3) | 5.4(4) | 2.7(3) |
| S5 | 17.0(5) | 22.7(5) | 25.6(5) | -6.1(4) | 5.3(4) | -3.1(3) |
| S6 | 20.5(5) | 28.1(5) | 22.5(5) | -4.4(3) | 9.4(4) | 2.2(3) |
| S7 | 26.5(5) | 17.6(4) | 25.9(5) | -2.3(4) | 12.0(4) | -2.8(4) |
| Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
|---|---|---|---|---|---|---|
| Si1 | S1 | 2.1010(14) | Li5 | S3 | 2.41(3) | |
| Si1 | S2 | 2.1010(14) | Li6 | Li73 | 2.26(3) | |
| Si1 | S3 | 2.0935(13) | Li6 | Li133 | 1.58(5) | |
| Si1 | S4 | 2.1932(13) | Li6 | I15 | 2.822(15) | |
| Si2 | S4 | 2.1931(13) | Li6 | S1 | 2.426(17) | |
| Si2 | S5 | 2.1024(14) | Li6 | S23 | 2.56(2) | |
| Si2 | S6 | 2.0995(14) | Li6 | S33 | 2.449(17) | |
| Si2 | S7 | 2.0934(14) | Li7 | I13 | 2.903(14) | |
| Li1 | I1 | 2.858(7) | Li7 | S13 | 2.614(17) | |
| Li1 | S11 | 2.689(8) | Li7 | S2 | 2.396(14) | |
| Li1 | S3 | 2.537(8) | Li7 | S33 | 2.493(14) | |
| Li1 | S41 | 2.899(8) | Li8 | Li89 | 1.44(4) | |
| Li1 | S51 | 2.686(8) | Li8 | Li96 | 2.95(2) | |
| Li1 | S7 | 2.555(8) | Li8 | Li94 | 3.03(3) | |
| Li2 | S3 | 2.441(9) | Li8 | Li109 | 2.23(3) | |
| Li2 | S41 | 2.843(11) | Li8 | Li119 | 3.10(3) | |
| Li2 | S62 | 2.455(8) | Li8 | Li11 | 3.37(3) | |
| Li2 | S7 | 2.475(8) | Li8 | S5 | 2.430(17) | |
| Li3 | Li73 | 3.262(18) | Li8 | S59 | 2.673(16) | |
| Li3 | Li104 | 3.380(16) | Li8 | S69 | 2.492(17) | |
| Li3 | I1 | 2.843(9) | Li8 | S76 | 2.401(18) | |
| Li3 | I15 | 3.006(9) | Li9 | Li10 | 3.35(3) | |
| Li3 | I16 | 3.263(9) | Li9 | Li114 | 0.88(3) | |
| Li3 | S1 | 2.447(10) | Li9 | Li1310 | 3.53(5) | |
| Li3 | S5 | 2.478(9) | Li9 | S22 | 2.585(17) | |
| Li4 | Li47 | 1.86(4) | Li9 | S42 | 2.93(2) | |
| Li4 | Li5 | 2.99(4) | Li9 | S54 | 2.73(2) | |
| Li4 | Li57 | 2.85(4) | Li9 | S61 | 2.67(3) | |
| Li4 | Li61 | 3.34(3) | Li9 | S7 | 2.437(16) | |
| Li4 | Li63 | 3.06(2) | Li10 | Li114 | 2.50(4) | |
| Li4 | Li73 | 2.02(3) | Li10 | Li1310 | 3.00(4) | |
| Li4 | Li137 | 3.24(4) | Li10 | I14 | 2.787(12) | |
| Li4 | S11 | 2.394(17) | Li10 | S54 | 2.566(14) | |
| Li4 | S13 | 2.622(18) | Li10 | S6 | 2.318(12) | |
| Li4 | S23 | 2.504(16) | Li10 | S74 | 2.509(13) | |
| Li4 | S3 | 2.397(16) | Li11 | Li1311 | 2.91(5) | |
| Li5 | Li63 | 1.17(5) | Li11 | S212 | 2.58(2) | |
| Li5 | Li7 | 3.40(4) | Li11 | S5 | 2.44(3) | |
| Li5 | Li102 | 3.40(4) | Li11 | S64 | 2.68(3) | |
| Li5 | Li118 | 3.40(5) | Li11 | S74 | 2.54(3) | |
| Li5 | Li13 | 0.60(3) | Li13 | I18 | 2.91(4) | |
| Li5 | I18 | 2.78(3) | Li13 | S21 | 2.49(4) | |
| Li5 | S13 | 2.79(4) | Li13 | S3 | 2.42(4) | |
| Li5 | S21 | 2.55(4) | Li13 | S62 | 2.65(4) |
| Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|
| S1 | Si1 | S4 | 108.83(6) | S7 | Li9 | S42 | 90.9(6) | |
| S2 | Si1 | S1 | 113.57(6) | S7 | Li9 | S55 | 97.9(7) | |
| S2 | Si1 | S4 | 102.21(5) | S7 | Li9 | S61 | 94.9(7) | |
| S3 | Si1 | S1 | 110.42(6) | Si25 | Li10 | Li15 | 83.2(3) | |
| S3 | Si1 | S2 | 110.21(6) | Si25 | Li10 | Li35 | 76.0(3) | |
| S3 | Si1 | S4 | 111.35(5) | Si25 | Li10 | Li510 | 145.9(8) | |
| S5 | Si2 | S4 | 108.63(6) | Si25 | Li10 | Li9 | 88.6(5) | |
| S6 | Si2 | S4 | 101.89(6) | Si25 | Li10 | Li1310 | 147.9(9) | |
| S6 | Si2 | S5 | 112.24(6) | Li15 | Li10 | Li35 | 86.6(4) | |
| S7 | Si2 | S4 | 109.72(5) | Li15 | Li10 | Li510 | 105.4(7) | |
| S7 | Si2 | S5 | 113.82(6) | Li15 | Li10 | Li9 | 160.0(6) | |
| S7 | Si2 | S6 | 109.85(6) | Li35 | Li10 | Li510 | 71.7(6) | |
| I1 | Li1 | S41 | 162.9(3) | Li89 | Li10 | Si25 | 97.1(6) | |
| S11 | Li1 | I1 | 91.8(2) | Li89 | Li10 | Li15 | 74.4(6) | |
| S11 | Li1 | S41 | 77.3(2) | Li89 | Li10 | Li35 | 160.5(7) | |
| S3 | Li1 | I1 | 101.9(3) | Li89 | Li10 | Li510 | 117.1(9) | |
| S3 | Li1 | S11 | 85.6(2) | Li89 | Li10 | Li9 | 124.8(7) | |
| S3 | Li1 | S41 | 90.5(2) | Li89 | Li10 | Li115 | 123.3(9) | |
| S3 | Li1 | S51 | 167.7(3) | Li89 | Li10 | Li1310 | 114.0(10) | |
| S3 | Li1 | S7 | 91.0(2) | Li89 | Li10 | I15 | 115.9(7) | |
| S51 | Li1 | I1 | 90.0(2) | Li89 | Li10 | S55 | 136.6(7) | |
| S51 | Li1 | S11 | 91.2(2) | Li89 | Li10 | S6 | 66.4(6) | |
| S51 | Li1 | S41 | 77.2(2) | Li89 | Li10 | S75 | 60.6(5) | |
| S7 | Li1 | I1 | 103.7(3) | Li9 | Li10 | Li35 | 73.7(4) | |
| S7 | Li1 | S11 | 164.6(3) | Li9 | Li10 | Li510 | 72.1(7) | |
| S7 | Li1 | S41 | 87.7(2) | Li115 | Li10 | Si25 | 93.4(7) | |
| S7 | Li1 | S51 | 89.0(2) | Li115 | Li10 | Li15 | 162.3(8) | |
| S3 | Li2 | S41 | 93.8(3) | Li115 | Li10 | Li35 | 75.7(7) | |
| S3 | Li2 | S62 | 100.7(3) | Li115 | Li10 | Li510 | 68.4(9) | |
| S3 | Li2 | S7 | 95.2(3) | Li115 | Li10 | Li9 | 4.8(8) | |
| S62 | Li2 | S41 | 105.3(4) | Li115 | Li10 | Li1310 | 63.2(10) | |
| S62 | Li2 | S7 | 156.6(5) | Li115 | Li10 | I15 | 109.6(7) | |
| S7 | Li2 | S41 | 90.5(3) | Li115 | Li10 | S55 | 57.6(7) | |
| Li13 | Li3 | Li74 | 105.6(4) | Li115 | Li10 | S75 | 133.0(8) | |
| Li13 | Li3 | Li105 | 102.0(4) | Li1310 | Li10 | Li15 | 112.1(8) | |
| Li13 | Li3 | I13 | 53.7(2) | Li1310 | Li10 | Li35 | 76.9(8) | |
| Li74 | Li3 | Li105 | 91.1(4) | Li1310 | Li10 | Li510 | 8.0(8) | |
| Li74 | Li3 | I13 | 134.6(4) | Li1310 | Li10 | Li9 | 67.3(9) | |
| I1 | Li3 | Li13 | 143.2(4) | I15 | Li10 | Si25 | 114.3(4) | |
| I16 | Li3 | Li13 | 120.9(3) | I15 | Li10 | Li15 | 57.3(3) | |
| I16 | Li3 | Li74 | 78.2(3) | I15 | Li10 | Li35 | 53.9(3) | |
| I1 | Li3 | Li74 | 56.3(3) | I15 | Li10 | Li510 | 52.3(6) | |
| I1 | Li3 | Li105 | 52.3(3) | I15 | Li10 | Li9 | 110.9(5) | |
| I13 | Li3 | Li105 | 129.8(4) | I15 | Li10 | Li1310 | 60.2(7) | |
| I16 | Li3 | Li105 | 137.1(4) | S55 | Li10 | Si25 | 44.0(2) | |
| I1 | Li3 | I16 | 88.8(2) | S55 | Li10 | Li15 | 110.4(4) | |
| I16 | Li3 | I13 | 81.4(2) | S55 | Li10 | Li35 | 46.8(3) | |
| I1 | Li3 | I13 | 162.1(4) | S55 | Li10 | Li510 | 103.4(7) | |
| S1 | Li3 | Li13 | 57.4(2) | S55 | Li10 | Li9 | 53.0(4) | |
| S1 | Li3 | Li74 | 52.2(3) | S55 | Li10 | Li1310 | 104.0(9) | |
| S1 | Li3 | Li105 | 117.8(4) | S55 | Li10 | I15 | 100.5(4) | |
| S1 | Li3 | I16 | 88.1(3) | S6 | Li10 | Si25 | 135.6(5) | |
| S1 | Li3 | I13 | 87.3(2) | S6 | Li10 | Li15 | 126.1(6) | |
| S1 | Li3 | I1 | 107.4(3) | S6 | Li10 | Li35 | 130.9(5) | |
| S1 | Li3 | S5 | 102.5(4) | S6 | Li10 | Li510 | 65.2(6) | |
| S5 | Li3 | Li13 | 57.1(2) | S6 | Li10 | Li9 | 71.7(5) | |
| S5 | Li3 | Li74 | 119.4(4) | S6 | Li10 | Li115 | 67.5(7) | |
| S5 | Li3 | Li105 | 49.1(3) | S6 | Li10 | Li1310 | 58.1(7) | |
| S5 | Li3 | I16 | 162.4(4) | S6 | Li10 | I15 | 109.8(5) | |
| S5 | Li3 | I13 | 85.1(2) | S6 | Li10 | S55 | 123.5(5) | |
| S5 | Li3 | I1 | 101.2(3) | S6 | Li10 | S75 | 124.5(5) | |
| Si14 | Li4 | Li5 | 98.3(9) | S75 | Li10 | Si25 | 44.1(2) | |
| Si14 | Li4 | Li64 | 80.7(6) | S75 | Li10 | Li15 | 52.3(3) | |
| Si14 | Li4 | Li61 | 100.2(6) | S75 | Li10 | Li35 | 104.3(4) | |
| Si14 | Li4 | Li137 | 74.8(8) | S75 | Li10 | Li510 | 157.6(8) | |
| Li47 | Li4 | Si14 | 93.0(11) | S75 | Li10 | Li9 | 128.9(6) | |
| Li47 | Li4 | Li5 | 67.3(11) | S75 | Li10 | Li1310 | 163.7(9) | |
| Li47 | Li4 | Li57 | 75.7(12) | S75 | Li10 | I15 | 107.0(4) | |
| Li47 | Li4 | Li61 | 64.9(10) | S75 | Li10 | S55 | 87.7(4) | |
| Li47 | Li4 | Li64 | 81.8(11) | Si25 | Li11 | Li511 | 102.9(11) | |
| Li47 | Li4 | Li74 | 175.1(16) | Si25 | Li11 | Li8 | 102.6(7) | |
| Li47 | Li4 | Li137 | 77.3(12) | Li89 | Li11 | Si25 | 77.4(6) | |
| Li47 | Li4 | S11 | 75.0(11) | Li89 | Li11 | Li511 | 159.7(14) | |
| Li47 | Li4 | S14 | 61.9(10) | Li8 | Li11 | Li511 | 148.2(11) | |
| Li47 | Li4 | S24 | 114.3(11) | Li89 | Li11 | Li8 | 25.3(8) | |
| Li47 | Li4 | S3 | 113.5(11) | Li95 | Li11 | Si25 | 111(2) | |
| Li57 | Li4 | Si14 | 83.3(9) | Li95 | Li11 | Li511 | 125(2) | |
| Li57 | Li4 | Li5 | 143.0(8) | Li95 | Li11 | Li8 | 60(2) | |
| Li57 | Li4 | Li64 | 151.5(10) | Li95 | Li11 | Li89 | 72(2) | |
| Li5 | Li4 | Li61 | 129.2(10) | Li95 | Li11 | Li105 | 161(3) | |
| Li57 | Li4 | Li61 | 19.7(9) | Li95 | Li11 | Li1311 | 128(2) | |
| Li5 | Li4 | Li64 | 22.2(9) | Li95 | Li11 | S212 | 80.5(19) | |
| Li57 | Li4 | Li137 | 8.5(10) | Li95 | Li11 | S5 | 100(3) | |
| Li5 | Li4 | Li137 | 143.6(12) | Li95 | Li11 | S65 | 142(3) | |
| Li64 | Li4 | Li61 | 146.6(7) | Li95 | Li11 | S75 | 73(2) | |
| Li64 | Li4 | Li137 | 146.6(9) | Li105 | Li11 | Si25 | 73.4(8) | |
| Li74 | Li4 | Si14 | 82.3(7) | Li105 | Li11 | Li511 | 68.5(11) | |
| Li74 | Li4 | Li57 | 104.7(11) | Li105 | Li11 | Li89 | 92.7(9) | |
| Li74 | Li4 | Li5 | 112.1(11) | Li105 | Li11 | Li8 | 101.5(9) | |
| Li74 | Li4 | Li64 | 96.2(8) | Li105 | Li11 | Li1311 | 66.8(11) | |
| Li74 | Li4 | Li61 | 117.0(8) | Li105 | Li11 | S212 | 106.5(12) | |
| Li74 | Li4 | Li137 | 102.5(10) | Li105 | Li11 | S65 | 53.0(8) | |
| Li74 | Li4 | S14 | 113.5(9) | Li105 | Li11 | S75 | 104.4(10) | |
| Li74 | Li4 | S11 | 109.6(9) | Li1311 | Li11 | Si25 | 96.5(11) | |
| Li74 | Li4 | S24 | 62.9(6) | Li1311 | Li11 | Li511 | 6.4(9) | |
| Li74 | Li4 | S3 | 68.1(7) | Li1311 | Li11 | Li89 | 159.4(15) | |
| Li137 | Li4 | Li61 | 27.6(8) | Li1311 | Li11 | Li8 | 153.6(13) | |
| S11 | Li4 | Si14 | 146.6(7) | S212 | Li11 | Si25 | 143.3(10) | |
| S14 | Li4 | Si14 | 43.5(3) | S212 | Li11 | Li511 | 48.1(7) | |
| S11 | Li4 | Li5 | 105.1(10) | S212 | Li11 | Li89 | 138.2(12) | |
| S14 | Li4 | Li5 | 59.3(8) | S212 | Li11 | Li8 | 113.0(10) | |
| S11 | Li4 | Li57 | 63.7(9) | S212 | Li11 | Li1311 | 53.6(9) | |
| S14 | Li4 | Li57 | 103.3(9) | S212 | Li11 | S65 | 108.6(10) | |
| S14 | Li4 | Li61 | 109.1(6) | S5 | Li11 | Si25 | 111.0(9) | |
| S14 | Li4 | Li64 | 49.8(4) | S5 | Li11 | Li511 | 106.4(13) | |
| S11 | Li4 | Li61 | 46.5(5) | S5 | Li11 | Li8 | 46.1(5) | |
| S11 | Li4 | Li64 | 126.5(7) | S5 | Li11 | Li89 | 56.1(6) | |
| S11 | Li4 | Li137 | 72.3(8) | S5 | Li11 | Li105 | 62.5(9) | |
| S14 | Li4 | Li137 | 97.0(8) | S5 | Li11 | Li1311 | 109.9(14) | |
| S11 | Li4 | S14 | 136.8(8) | S5 | Li11 | S212 | 100.2(9) | |
| S11 | Li4 | S24 | 112.6(6) | S5 | Li11 | S65 | 114.1(14) | |
| S11 | Li4 | S3 | 95.7(6) | S5 | Li11 | S75 | 103.2(8) | |
| S24 | Li4 | Si14 | 44.0(3) | S65 | Li11 | Si25 | 41.1(4) | |
| S24 | Li4 | Li57 | 56.5(9) | S65 | Li11 | Li511 | 62.5(9) | |
| S24 | Li4 | Li5 | 141.3(10) | S65 | Li11 | Li89 | 112.6(9) | |
| S24 | Li4 | Li61 | 76.1(5) | S65 | Li11 | Li8 | 136.4(9) | |
| S24 | Li4 | Li64 | 120.8(8) | S65 | Li11 | Li1311 | 56.3(10) | |
| S24 | Li4 | Li137 | 49.5(7) | S75 | Li11 | Si25 | 41.3(4) | |
| S24 | Li4 | S14 | 86.6(5) | S75 | Li11 | Li511 | 140.7(12) | |
| S3 | Li4 | Si14 | 117.6(7) | S75 | Li11 | Li89 | 49.1(6) | |
| S3 | Li4 | Li57 | 155.4(10) | S75 | Li11 | Li8 | 70.2(7) | |
| S3 | Li4 | Li5 | 51.8(7) | S75 | Li11 | Li1311 | 134.4(13) | |
| S3 | Li4 | Li61 | 142.1(7) | S75 | Li11 | S212 | 147.3(15) | |
| S3 | Li4 | Li64 | 51.6(5) | S75 | Li11 | S65 | 82.1(7) | |
| S3 | Li4 | Li137 | 161.8(10) | Li2 | Li13 | Li4 | 90.4(10) | |
| S3 | Li4 | S14 | 101.1(6) | Li2 | Li13 | Li47 | 111.8(11) | |
| S3 | Li4 | S24 | 129.1(8) | Li2 | Li13 | Li92 | 74.2(9) | |
| Li4 | Li5 | Li2 | 88.8(9) | Li47 | Li13 | Li4 | 32.6(7) | |
| Li47 | Li5 | Li2 | 110.1(11) | Li47 | Li13 | Li92 | 95.7(11) | |
| Li47 | Li5 | Li4 | 37.0(8) | Li4 | Li13 | Li92 | 114.3(11) | |
| Li4 | Li5 | Li7 | 76.6(10) | Li5 | Li13 | Li2 | 134(6) | |
| Li47 | Li5 | Li7 | 95.2(11) | Li5 | Li13 | Li4 | 48(5) | |
| Li4 | Li5 | Li102 | 164.8(14) | Li5 | Li13 | Li47 | 45(5) | |
| Li47 | Li5 | Li102 | 136.8(14) | Li5 | Li13 | Li64 | 39(5) | |
| Li47 | Li5 | Li118 | 103.4(13) | Li5 | Li13 | Li92 | 135(6) | |
| Li4 | Li5 | Li118 | 121.7(14) | Li5 | Li13 | Li102 | 128(6) | |
| Li64 | Li5 | Li2 | 105(2) | Li5 | Li13 | Li118 | 141(6) | |
| Li64 | Li5 | Li4 | 82(2) | Li5 | Li13 | I18 | 72(5) | |
| Li64 | Li5 | Li47 | 105(2) | Li5 | Li13 | S21 | 88(6) | |
| Li64 | Li5 | Li7 | 11.1(16) | Li5 | Li13 | S3 | 83(5) | |
| Li64 | Li5 | Li102 | 112(2) | Li5 | Li13 | S62 | 158(6) | |
| Li64 | Li5 | Li118 | 152(3) | Li64 | Li13 | Li2 | 113.9(18) | |
| Li64 | Li5 | I18 | 79.8(19) | Li64 | Li13 | Li47 | 79.9(16) | |
| Li64 | Li5 | S14 | 59.8(18) | Li64 | Li13 | Li4 | 65.3(14) | |
| Li64 | Li5 | S21 | 159(3) | Li64 | Li13 | Li92 | 172(2) | |
| Li64 | Li5 | S3 | 77.8(19) | Li64 | Li13 | Li102 | 117.8(19) | |
| Li7 | Li5 | Li2 | 114.3(10) | Li64 | Li13 | Li118 | 167(2) | |
| Li7 | Li5 | Li102 | 118.2(11) | Li64 | Li13 | I18 | 71.0(14) | |
| Li7 | Li5 | Li118 | 160.7(13) | Li64 | Li13 | S21 | 127(2) | |
| Li102 | Li5 | Li2 | 81.8(8) | Li64 | Li13 | S3 | 72.3(15) | |
| Li118 | Li5 | Li2 | 64.2(8) | Li64 | Li13 | S62 | 121(2) | |
| Li118 | Li5 | Li102 | 43.2(8) | Li102 | Li13 | Li2 | 96.4(11) | |
| Li13 | Li5 | Li2 | 39(5) | Li102 | Li13 | Li47 | 137.4(13) | |
| Li13 | Li5 | Li4 | 124(6) | Li102 | Li13 | Li4 | 170.1(14) | |
| Li13 | Li5 | Li47 | 127(6) | Li102 | Li13 | Li92 | 61.1(8) | |
| Li13 | Li5 | Li64 | 123(7) | Li118 | Li13 | Li2 | 75.6(10) | |
| Li13 | Li5 | Li7 | 134(6) | Li118 | Li13 | Li4 | 125.6(14) | |
| Li13 | Li5 | Li102 | 44(5) | Li118 | Li13 | Li47 | 105.8(13) | |
| Li13 | Li5 | Li118 | 33(5) | Li118 | Li13 | Li92 | 11.3(6) | |
| Li13 | Li5 | I18 | 96(5) | Li118 | Li13 | Li102 | 50.0(9) | |
| Li13 | Li5 | S14 | 177(6) | I18 | Li13 | Li2 | 146.3(13) | |
| Li13 | Li5 | S21 | 78(6) | I18 | Li13 | Li47 | 101.9(11) | |
| Li13 | Li5 | S3 | 83(5) | I18 | Li13 | Li4 | 119.7(12) | |
| I18 | Li5 | Li2 | 130.4(12) | I18 | Li13 | Li92 | 103.3(11) | |
| I18 | Li5 | Li47 | 116.2(12) | I18 | Li13 | Li102 | 56.3(7) | |
| I18 | Li5 | Li4 | 139.9(14) | I18 | Li13 | Li118 | 95.9(12) | |
| I18 | Li5 | Li7 | 78.9(9) | S21 | Li13 | Li2 | 101.0(12) | |
| I18 | Li5 | Li102 | 52.4(6) | S21 | Li13 | Li47 | 49.7(7) | |
| I18 | Li5 | Li118 | 88.1(11) | S21 | Li13 | Li4 | 76.3(10) | |
| I18 | Li5 | S14 | 86.2(10) | S21 | Li13 | Li92 | 47.0(7) | |
| S14 | Li5 | Li2 | 139.6(12) | S21 | Li13 | Li102 | 95.2(12) | |
| S14 | Li5 | Li47 | 50.2(7) | S21 | Li13 | Li118 | 56.3(10) | |
| S14 | Li5 | Li4 | 53.8(7) | S21 | Li13 | I18 | 100.8(12) | |
| S14 | Li5 | Li7 | 48.8(7) | S21 | Li13 | S62 | 112.4(15) | |
| S14 | Li5 | Li102 | 138.0(12) | S3 | Li13 | Li2 | 51.0(7) | |
| S14 | Li5 | Li118 | 145.2(14) | S3 | Li13 | Li4 | 45.5(7) | |
| S21 | Li5 | Li2 | 89.2(10) | S3 | Li13 | Li47 | 76.8(10) | |
| S21 | Li5 | Li47 | 55.0(8) | S3 | Li13 | Li92 | 113.7(13) | |
| S21 | Li5 | Li4 | 82.8(10) | S3 | Li13 | Li102 | 143.8(14) | |
| S21 | Li5 | Li7 | 148.1(13) | S3 | Li13 | Li118 | 120.5(15) | |
| S21 | Li5 | Li102 | 85.0(11) | S3 | Li13 | I18 | 142.9(16) | |
| S21 | Li5 | Li118 | 48.9(9) | S3 | Li13 | S21 | 105.4(13) | |
| S21 | Li5 | I18 | 102.8(12) | S3 | Li13 | S62 | 96.1(12) | |
| S21 | Li5 | S14 | 99.3(11) | S62 | Li13 | Li2 | 50.1(6) | |
| S3 | Li5 | Li2 | 43.9(6) | S62 | Li13 | Li4 | 140.0(13) | |
| S3 | Li5 | Li47 | 85.0(11) | S62 | Li13 | Li47 | 155.6(15) | |
| S3 | Li5 | Li4 | 51.3(8) | S62 | Li13 | Li92 | 65.5(9) | |
| S3 | Li5 | Li7 | 82.1(11) | S62 | Li13 | Li102 | 48.0(7) | |
| S3 | Li5 | Li102 | 123.8(12) | S62 | Li13 | Li118 | 57.4(9) | |
| S3 | Li5 | Li118 | 104.5(13) | S62 | Li13 | I18 | 97.6(11) | |
| S3 | Li5 | I18 | 152.5(16) | Li1 | I1 | Li31 | 59.3(2) | |
| S3 | Li5 | S14 | 96.0(12) | Li1 | I1 | Li313 | 131.6(2) | |
| S3 | Li5 | S21 | 103.8(13) | Li1 | I1 | Li74 | 69.5(3) | |
| Si14 | Li6 | Li44 | 80.7(5) | Li1 | I1 | Li1311 | 124.2(7) | |
| Si14 | Li6 | Li43 | 112.8(6) | Li3 | I1 | Li1 | 103.5(3) | |
| Li44 | Li6 | Li43 | 33.4(7) | Li3 | I1 | Li313 | 99.3(3) | |
| Li54 | Li6 | Si14 | 113(2) | Li313 | I1 | Li31 | 90.6(2) | |
| Li54 | Li6 | Li43 | 55(2) | Li3 | I1 | Li31 | 162.1(4) | |
| Li54 | Li6 | Li44 | 76(2) | Li3 | I1 | Li74 | 69.2(4) | |
| Li54 | Li6 | Li74 | 163(2) | Li3 | I1 | Li1311 | 87.5(8) | |
| Li54 | Li6 | Li134 | 18.6(19) | Li511 | I1 | Li1 | 134.7(7) | |
| Li54 | Li6 | I16 | 76.2(18) | Li511 | I1 | Li313 | 86.9(8) | |
| Li54 | Li6 | S1 | 96(2) | Li511 | I1 | Li31 | 105.8(8) | |
| Li54 | Li6 | S24 | 138(2) | Li511 | I1 | Li3 | 89.7(8) | |
| Li54 | Li6 | S34 | 74.4(19) | Li511 | I1 | Li613 | 24.1(10) | |
| Li74 | Li6 | Si14 | 78.5(7) | Li511 | I1 | Li74 | 152.7(8) | |
| Li74 | Li6 | Li44 | 95.5(7) | Li511 | I1 | Li105 | 75.3(8) | |
| Li74 | Li6 | Li43 | 109.7(8) | Li511 | I1 | Li1311 | 11.8(7) | |
| Li74 | Li6 | I16 | 101.6(8) | Li613 | I1 | Li1 | 130.9(4) | |
| Li74 | Li6 | S1 | 67.7(7) | Li613 | I1 | Li3 | 112.1(5) | |
| Li74 | Li6 | S24 | 59.3(7) | Li613 | I1 | Li313 | 75.1(4) | |
| Li74 | Li6 | S34 | 111.1(8) | Li613 | I1 | Li31 | 84.8(5) | |
| Li134 | Li6 | Si14 | 101.3(15) | Li613 | I1 | Li74 | 155.0(5) | |
| Li134 | Li6 | Li43 | 72.5(16) | Li613 | I1 | Li1311 | 31.9(9) | |
| Li134 | Li6 | Li44 | 86.8(16) | Li74 | I1 | Li31 | 98.2(4) | |
| Li134 | Li6 | Li74 | 177.7(18) | Li74 | I1 | Li313 | 80.0(3) | |
| Li134 | Li6 | I16 | 77.1(14) | Li74 | I1 | Li1311 | 155.9(8) | |
| Li134 | Li6 | S1 | 114.2(17) | Li105 | I1 | Li1 | 67.6(3) | |
| Li134 | Li6 | S24 | 119.1(16) | Li105 | I1 | Li313 | 160.7(3) | |
| Li134 | Li6 | S34 | 70.0(15) | Li105 | I1 | Li3 | 73.8(3) | |
| I16 | Li6 | Si14 | 143.8(7) | Li105 | I1 | Li31 | 101.2(3) | |
| I16 | Li6 | Li43 | 101.3(6) | Li105 | I1 | Li613 | 90.6(5) | |
| I16 | Li6 | Li44 | 134.5(8) | Li105 | I1 | Li74 | 112.9(4) | |
| S1 | Li6 | Si14 | 119.4(6) | Li105 | I1 | Li1311 | 63.5(8) | |
| S1 | Li6 | Li44 | 55.7(5) | Li1311 | I1 | Li313 | 98.7(8) | |
| S1 | Li6 | Li43 | 45.7(4) | Li1311 | I1 | Li31 | 105.9(8) | |
| S1 | Li6 | I16 | 92.8(5) | Si1 | S1 | Li13 | 89.56(16) | |
| S1 | Li6 | S24 | 126.3(9) | Si1 | S1 | Li3 | 116.5(2) | |
| S1 | Li6 | S34 | 105.4(6) | Si1 | S1 | Li44 | 77.3(4) | |
| S24 | Li6 | Si14 | 43.7(3) | Si1 | S1 | Li43 | 105.8(4) | |
| S24 | Li6 | Li44 | 120.0(7) | Si1 | S1 | Li54 | 134.0(7) | |
| S24 | Li6 | Li43 | 153.2(7) | Si1 | S1 | Li6 | 119.2(4) | |
| S24 | Li6 | I16 | 104.9(6) | Si1 | S1 | Li74 | 80.2(3) | |
| S34 | Li6 | Si14 | 44.0(3) | Li13 | S1 | Li54 | 130.5(8) | |
| S34 | Li6 | Li44 | 50.1(5) | Li3 | S1 | Li13 | 72.6(3) | |
| S34 | Li6 | Li43 | 74.3(6) | Li3 | S1 | Li44 | 165.5(4) | |
| S34 | Li6 | I16 | 146.6(9) | Li3 | S1 | Li54 | 98.8(7) | |
| S34 | Li6 | S24 | 86.8(5) | Li3 | S1 | Li74 | 80.2(4) | |
| Si14 | Li7 | Li14 | 80.3(3) | Li43 | S1 | Li13 | 82.4(5) | |
| Si14 | Li7 | Li34 | 75.4(4) | Li44 | S1 | Li13 | 113.9(4) | |
| Si14 | Li7 | Li5 | 88.5(7) | Li43 | S1 | Li3 | 129.7(5) | |
| Li14 | Li7 | Li5 | 158.9(8) | Li43 | S1 | Li44 | 43.2(8) | |
| Li34 | Li7 | Li14 | 86.3(4) | Li44 | S1 | Li54 | 67.0(8) | |
| Li34 | Li7 | Li5 | 73.5(7) | Li43 | S1 | Li54 | 66.0(8) | |
| Li44 | Li7 | Si14 | 98.4(7) | Li43 | S1 | Li6 | 87.8(7) | |
| Li44 | Li7 | Li14 | 74.2(7) | Li43 | S1 | Li74 | 134.9(5) | |
| Li44 | Li7 | Li34 | 160.4(8) | Li6 | S1 | Li13 | 151.2(5) | |
| Li44 | Li7 | Li5 | 125.5(9) | Li6 | S1 | Li3 | 93.8(5) | |
| Li44 | Li7 | Li64 | 121.5(9) | Li6 | S1 | Li44 | 74.5(6) | |
| Li44 | Li7 | I14 | 113.0(8) | Li6 | S1 | Li54 | 24.6(10) | |
| Li44 | Li7 | S14 | 136.4(8) | Li6 | S1 | Li74 | 53.2(6) | |
| Li44 | Li7 | S2 | 68.4(6) | Li74 | S1 | Li13 | 142.8(4) | |
| Li44 | Li7 | S34 | 63.1(6) | Li74 | S1 | Li44 | 98.7(5) | |
| Li64 | Li7 | Si14 | 93.2(7) | Li74 | S1 | Li54 | 77.8(8) | |
| Li64 | Li7 | Li14 | 164.0(8) | Si1 | S2 | Li44 | 80.0(4) | |
| Li64 | Li7 | Li34 | 77.8(6) | Si1 | S2 | Li53 | 112.3(8) | |
| Li64 | Li7 | Li5 | 5.7(8) | Si1 | S2 | Li64 | 79.0(4) | |
| Li64 | Li7 | I14 | 115.7(7) | Si1 | S2 | Li7 | 96.7(3) | |
| Li64 | Li7 | S14 | 59.1(6) | Si1 | S2 | Li910 | 90.2(5) | |
| Li64 | Li7 | S2 | 66.5(6) | Si1 | S2 | Li1114 | 103.8(8) | |
| Li64 | Li7 | S34 | 131.3(8) | Si1 | S2 | Li133 | 110.3(8) | |
| I14 | Li7 | Si14 | 110.6(4) | Li44 | S2 | Li53 | 68.5(9) | |
| I14 | Li7 | Li14 | 54.6(3) | Li44 | S2 | Li64 | 95.3(6) | |
| I14 | Li7 | Li34 | 54.6(3) | Li44 | S2 | Li910 | 161.5(6) | |
| I14 | Li7 | Li5 | 114.6(7) | Li44 | S2 | Li1114 | 150.2(9) | |
| S14 | Li7 | Si14 | 42.5(2) | Li53 | S2 | Li64 | 157.1(9) | |
| S14 | Li7 | Li14 | 108.0(5) | Li53 | S2 | Li910 | 101.4(10) | |
| S14 | Li7 | Li34 | 47.7(3) | Li53 | S2 | Li1114 | 83.0(11) | |
| S14 | Li7 | Li5 | 53.5(6) | Li64 | S2 | Li910 | 98.3(7) | |
| S14 | Li7 | I14 | 101.3(5) | Li64 | S2 | Li1114 | 114.5(8) | |
| S2 | Li7 | Si14 | 140.1(6) | Li7 | S2 | Li44 | 48.7(6) | |
| S2 | Li7 | Li14 | 127.1(6) | Li7 | S2 | Li53 | 103.6(9) | |
| S2 | Li7 | Li34 | 127.9(6) | Li7 | S2 | Li64 | 54.2(6) | |
| S2 | Li7 | Li5 | 72.2(7) | Li7 | S2 | Li910 | 149.2(6) | |
| S2 | Li7 | I14 | 109.2(5) | Li7 | S2 | Li1114 | 154.2(7) | |
| S2 | Li7 | S14 | 125.0(6) | Li7 | S2 | Li133 | 117.0(9) | |
| S2 | Li7 | S34 | 129.6(6) | Li1114 | S2 | Li910 | 19.7(7) | |
| S34 | Li7 | Si14 | 42.7(2) | Li133 | S2 | Li44 | 80.8(10) | |
| S34 | Li7 | Li14 | 49.8(3) | Li133 | S2 | Li53 | 13.6(8) | |
| S34 | Li7 | Li34 | 102.4(5) | Li133 | S2 | Li64 | 168.8(9) | |
| S34 | Li7 | Li5 | 127.9(8) | Li133 | S2 | Li910 | 88.0(10) | |
| S34 | Li7 | I14 | 101.7(5) | Li133 | S2 | Li1114 | 70.1(12) | |
| S34 | Li7 | S14 | 84.8(4) | Si1 | S3 | Li1 | 124.19(19) | |
| Si29 | Li8 | Li13 | 144.5(8) | Si1 | S3 | Li2 | 97.3(3) | |
| Si29 | Li8 | Li11 | 98.4(8) | Si1 | S3 | Li4 | 120.9(4) | |
| Si29 | Li8 | Li119 | 80.6(8) | Si1 | S3 | Li5 | 106.2(9) | |
| Li13 | Li8 | Li11 | 94.5(7) | Si1 | S3 | Li64 | 81.7(5) | |
| Li89 | Li8 | Si29 | 89.6(13) | Si1 | S3 | Li74 | 83.3(4) | |
| Li89 | Li8 | Li13 | 125.8(15) | Si1 | S3 | Li13 | 107.3(9) | |
| Li89 | Li8 | Li95 | 72.9(13) | Li2 | S3 | Li1 | 72.1(3) | |
| Li89 | Li8 | Li93 | 79.2(13) | Li2 | S3 | Li64 | 109.2(5) | |
| Li89 | Li8 | Li109 | 166.3(18) | Li2 | S3 | Li74 | 148.4(4) | |
| Li89 | Li8 | Li119 | 87.8(14) | Li4 | S3 | Li1 | 85.6(4) | |
| Li89 | Li8 | Li11 | 66.9(13) | Li4 | S3 | Li2 | 141.8(5) | |
| Li89 | Li8 | S59 | 64.5(11) | Li4 | S3 | Li5 | 76.9(9) | |
| Li89 | Li8 | S5 | 83.1(14) | Li4 | S3 | Li64 | 78.3(6) | |
| Li89 | Li8 | S69 | 107.8(15) | Li4 | S3 | Li74 | 48.8(6) | |
| Li89 | Li8 | S73 | 127.0(16) | Li4 | S3 | Li13 | 88.6(10) | |
| Li95 | Li8 | Si29 | 85.2(6) | Li5 | S3 | Li1 | 128.4(9) | |
| Li93 | Li8 | Si29 | 94.7(7) | Li5 | S3 | Li2 | 92.9(9) | |
| Li93 | Li8 | Li13 | 94.2(6) | Li5 | S3 | Li64 | 27.8(11) | |
| Li95 | Li8 | Li13 | 101.9(6) | Li5 | S3 | Li74 | 117.4(9) | |
| Li93 | Li8 | Li95 | 152.1(8) | Li5 | S3 | Li13 | 14.2(8) | |
| Li93 | Li8 | Li119 | 16.5(6) | Li64 | S3 | Li1 | 154.1(5) | |
| Li93 | Li8 | Li11 | 143.3(9) | Li64 | S3 | Li74 | 102.1(5) | |
| Li95 | Li8 | Li119 | 156.1(9) | Li74 | S3 | Li1 | 81.5(4) | |
| Li95 | Li8 | Li11 | 14.6(6) | Li13 | S3 | Li1 | 122.7(9) | |
| Li109 | Li8 | Si29 | 79.1(6) | Li13 | S3 | Li2 | 78.7(9) | |
| Li109 | Li8 | Li13 | 65.4(6) | Li13 | S3 | Li64 | 37.8(11) | |
| Li109 | Li8 | Li93 | 109.3(9) | Li13 | S3 | Li74 | 131.5(9) | |
| Li109 | Li8 | Li95 | 98.1(8) | Si1 | S4 | Li13 | 82.53(16) | |
| Li109 | Li8 | Li119 | 98.0(9) | Si1 | S4 | Li23 | 112.33(19) | |
| Li109 | Li8 | Li11 | 106.7(8) | Si1 | S4 | Li910 | 79.8(3) | |
| Li109 | Li8 | S59 | 110.3(8) | Si2 | S4 | Si1 | 111.26(5) | |
| Li109 | Li8 | S5 | 101.3(7) | Si2 | S4 | Li13 | 82.34(16) | |
| Li109 | Li8 | S69 | 58.5(6) | Si2 | S4 | Li23 | 117.12(18) | |
| Li109 | Li8 | S73 | 65.5(7) | Si2 | S4 | Li910 | 143.0(5) | |
| Li119 | Li8 | Li13 | 100.7(7) | Li13 | S4 | Li910 | 134.7(5) | |
| Li119 | Li8 | Li11 | 154.7(8) | Li23 | S4 | Li13 | 61.4(2) | |
| S5 | Li8 | Si29 | 143.9(7) | Li23 | S4 | Li910 | 87.7(5) | |
| S59 | Li8 | Si29 | 42.4(2) | Si2 | S5 | Li13 | 89.41(16) | |
| S59 | Li8 | Li13 | 149.9(6) | Si2 | S5 | Li3 | 117.3(3) | |
| S5 | Li8 | Li13 | 52.8(3) | Si2 | S5 | Li8 | 95.7(4) | |
| S5 | Li8 | Li93 | 118.2(8) | Si2 | S5 | Li89 | 78.4(4) | |
| S59 | Li8 | Li93 | 57.9(5) | Si2 | S5 | Li95 | 131.5(4) | |
| S5 | Li8 | Li95 | 58.8(6) | Si2 | S5 | Li105 | 77.9(3) | |
| S59 | Li8 | Li95 | 108.1(7) | Si2 | S5 | Li11 | 122.3(6) | |
| S59 | Li8 | Li11 | 114.5(8) | Li13 | S5 | Li95 | 131.7(5) | |
| S5 | Li8 | Li11 | 46.4(7) | Li3 | S5 | Li13 | 72.2(3) | |
| S59 | Li8 | Li119 | 49.3(6) | Li3 | S5 | Li89 | 164.1(5) | |
| S5 | Li8 | Li119 | 134.0(9) | Li3 | S5 | Li95 | 101.5(4) | |
| S5 | Li8 | S59 | 147.6(10) | Li3 | S5 | Li105 | 84.1(3) | |
| S5 | Li8 | S69 | 106.2(6) | Li8 | S5 | Li13 | 81.0(5) | |
| S69 | Li8 | Si29 | 43.0(3) | Li89 | S5 | Li13 | 108.0(4) | |
| S69 | Li8 | Li13 | 113.2(7) | Li8 | S5 | Li3 | 136.3(5) | |
| S69 | Li8 | Li95 | 56.7(6) | Li8 | S5 | Li89 | 32.4(10) | |
| S69 | Li8 | Li93 | 135.5(8) | Li8 | S5 | Li95 | 71.6(6) | |
| S69 | Li8 | Li11 | 71.2(7) | Li89 | S5 | Li95 | 66.1(5) | |
| S69 | Li8 | Li119 | 119.5(9) | Li8 | S5 | Li105 | 133.0(6) | |
| S69 | Li8 | S59 | 84.9(5) | Li8 | S5 | Li11 | 87.6(9) | |
| S73 | Li8 | Si29 | 113.2(7) | Li105 | S5 | Li13 | 144.2(3) | |
| S73 | Li8 | Li13 | 49.8(3) | Li105 | S5 | Li89 | 102.1(5) | |
| S73 | Li8 | Li95 | 150.7(8) | Li105 | S5 | Li95 | 78.4(6) | |
| S73 | Li8 | Li93 | 53.0(5) | Li11 | S5 | Li13 | 147.4(7) | |
| S73 | Li8 | Li119 | 53.1(6) | Li11 | S5 | Li3 | 96.7(6) | |
| S73 | Li8 | Li11 | 144.2(8) | Li11 | S5 | Li89 | 74.5(7) | |
| S73 | Li8 | S59 | 100.5(6) | Li11 | S5 | Li95 | 18.6(8) | |
| S73 | Li8 | S5 | 99.1(6) | Li11 | S5 | Li105 | 59.9(9) | |
| S73 | Li8 | S69 | 121.7(9) | Si2 | S6 | Li210 | 94.7(2) | |
| Li81 | Li9 | Li85 | 27.9(8) | Si2 | S6 | Li89 | 82.9(4) | |
| Li85 | Li9 | Li10 | 91.6(7) | Si2 | S6 | Li93 | 119.1(4) | |
| Li81 | Li9 | Li10 | 80.3(7) | Si2 | S6 | Li10 | 101.5(3) | |
| Li85 | Li9 | Li1310 | 137.7(10) | Si2 | S6 | Li115 | 81.7(5) | |
| Li81 | Li9 | Li1310 | 131.9(11) | Si2 | S6 | Li1310 | 145.4(9) | |
| Li10 | Li9 | Li1310 | 51.6(7) | Li210 | S6 | Li89 | 160.9(6) | |
| Li115 | Li9 | Li85 | 105(2) | Li210 | S6 | Li93 | 93.2(5) | |
| Li115 | Li9 | Li81 | 92(2) | Li210 | S6 | Li115 | 91.3(7) | |
| Li115 | Li9 | Li10 | 14(2) | Li210 | S6 | Li1310 | 74.1(8) | |
| Li115 | Li9 | Li1310 | 40(2) | Li89 | S6 | Li93 | 71.9(6) | |
| Li115 | Li9 | S22 | 79.8(19) | Li89 | S6 | Li115 | 107.1(8) | |
| Li115 | Li9 | S42 | 106(3) | Li89 | S6 | Li1310 | 117.9(9) | |
| Li115 | Li9 | S55 | 62(2) | Li93 | S6 | Li115 | 158.2(7) | |
| Li115 | Li9 | S61 | 155(3) | Li10 | S6 | Li210 | 143.4(4) | |
| Li115 | Li9 | S7 | 86(2) | Li10 | S6 | Li89 | 55.0(6) | |
| S22 | Li9 | Li81 | 147.3(8) | Li10 | S6 | Li93 | 106.8(6) | |
| S22 | Li9 | Li85 | 124.8(7) | Li10 | S6 | Li115 | 59.5(8) | |
| S22 | Li9 | Li10 | 85.6(7) | Li10 | S6 | Li1310 | 74.0(8) | |
| S22 | Li9 | Li1310 | 44.9(7) | Li1310 | S6 | Li93 | 94.5(9) | |
| S22 | Li9 | S42 | 74.3(5) | Li1310 | S6 | Li115 | 66.3(10) | |
| S22 | Li9 | S55 | 92.8(6) | Si2 | S7 | Li1 | 121.01(18) | |
| S22 | Li9 | S61 | 106.0(7) | Si2 | S7 | Li2 | 99.7(3) | |
| S42 | Li9 | Li85 | 146.1(10) | Si2 | S7 | Li81 | 121.0(5) | |
| S42 | Li9 | Li81 | 138.1(8) | Si2 | S7 | Li9 | 104.1(6) | |
| S42 | Li9 | Li10 | 119.6(8) | Si2 | S7 | Li105 | 79.4(3) | |
| S42 | Li9 | Li1310 | 76.2(7) | Si2 | S7 | Li115 | 85.5(8) | |
| S55 | Li9 | Li81 | 56.0(5) | Li2 | S7 | Li1 | 71.2(3) | |
| S55 | Li9 | Li85 | 49.5(4) | Li2 | S7 | Li105 | 141.8(3) | |
| S55 | Li9 | Li10 | 48.6(5) | Li2 | S7 | Li115 | 110.7(7) | |
| S55 | Li9 | Li1310 | 88.1(9) | Li81 | S7 | Li1 | 84.3(4) | |
| S55 | Li9 | S42 | 164.1(9) | Li81 | S7 | Li2 | 139.2(5) | |
| S61 | Li9 | Li81 | 70.3(6) | Li81 | S7 | Li9 | 75.1(6) | |
| S61 | Li9 | Li85 | 51.4(5) | Li81 | S7 | Li105 | 53.9(6) | |
| S61 | Li9 | Li10 | 141.6(7) | Li81 | S7 | Li115 | 77.8(7) | |
| S61 | Li9 | Li1310 | 150.9(8) | Li9 | S7 | Li1 | 134.7(6) | |
| S61 | Li9 | S42 | 98.8(8) | Li9 | S7 | Li2 | 99.2(6) | |
| S61 | Li9 | S55 | 93.6(6) | Li9 | S7 | Li105 | 118.2(6) | |
| S7 | Li9 | Li85 | 77.9(6) | Li9 | S7 | Li115 | 20.3(7) | |
| S7 | Li9 | Li81 | 51.9(5) | Li105 | S7 | Li1 | 76.7(3) | |
| S7 | Li9 | Li10 | 85.4(7) | Li105 | S7 | Li115 | 107.3(8) | |
| S7 | Li9 | Li1310 | 113.6(10) | Li115 | S7 | Li1 | 153.3(8) | |
| S7 | Li9 | S22 | 155.9(10) |
| A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
|---|---|---|---|---|---|---|---|---|---|---|
| Li2 | Li5 | Li13 | Li41 | 77(9) | Li103 | Li5 | Li13 | Li2 | 161(11) | |
| Li2 | Li5 | Li13 | Li4 | 31(10) | Li103 | Li5 | Li13 | Li4 | -168.2(17) | |
| Li2 | Li5 | Li13 | Li62 | -73(9) | Li103 | Li5 | Li13 | Li41 | -123(5) | |
| Li2 | Li5 | Li13 | Li93 | 114(10) | Li103 | Li5 | Li13 | Li62 | 88(7) | |
| Li2 | Li5 | Li13 | Li103 | -161(11) | Li103 | Li5 | Li13 | Li93 | -85(7) | |
| Li2 | Li5 | Li13 | Li114 | 129(12) | Li103 | Li5 | Li13 | Li114 | -71(7) | |
| Li2 | Li5 | Li13 | I14 | -154(5) | Li103 | Li5 | Li13 | I14 | 6(6) | |
| Li2 | Li5 | Li13 | S25 | 104(6) | Li103 | Li5 | Li13 | S25 | -95(5) | |
| Li2 | Li5 | Li13 | S3 | -2(6) | Li103 | Li5 | Li13 | S3 | 159(5) | |
| Li2 | Li5 | Li13 | S63 | -90(17) | Li103 | Li5 | Li13 | S63 | 71(14) | |
| Li4 | Li5 | Li13 | Li2 | -31(10) | Li114 | Li5 | Li13 | Li2 | -129(12) | |
| Li41 | Li5 | Li13 | Li2 | -77(9) | Li114 | Li5 | Li13 | Li4 | -98(8) | |
| Li4 | Li5 | Li13 | Li41 | 46(4) | Li114 | Li5 | Li13 | Li41 | -52(11) | |
| Li41 | Li5 | Li13 | Li4 | -46(4) | Li114 | Li5 | Li13 | Li62 | 159(4) | |
| Li4 | Li5 | Li13 | Li62 | -104(7) | Li114 | Li5 | Li13 | Li93 | -14(3) | |
| Li41 | Li5 | Li13 | Li62 | -149(9) | Li114 | Li5 | Li13 | Li103 | 71(7) | |
| Li4 | Li5 | Li13 | Li93 | 83(8) | Li114 | Li5 | Li13 | I14 | 77(8) | |
| Li41 | Li5 | Li13 | Li93 | 38(10) | Li114 | Li5 | Li13 | S25 | -25(7) | |
| Li41 | Li5 | Li13 | Li103 | 123(5) | Li114 | Li5 | Li13 | S3 | -131(7) | |
| Li4 | Li5 | Li13 | Li103 | 168.2(17) | Li114 | Li5 | Li13 | S63 | 141(21) | |
| Li41 | Li5 | Li13 | Li114 | 52(11) | I14 | Li5 | Li13 | Li2 | 154(5) | |
| Li4 | Li5 | Li13 | Li114 | 98(8) | I14 | Li5 | Li13 | Li41 | -129(6) | |
| Li4 | Li5 | Li13 | I14 | 175(6) | I14 | Li5 | Li13 | Li4 | -175(6) | |
| Li41 | Li5 | Li13 | I14 | 129(6) | I14 | Li5 | Li13 | Li62 | 82(5) | |
| Li4 | Li5 | Li13 | S25 | 73(5) | I14 | Li5 | Li13 | Li93 | -91(6) | |
| Li41 | Li5 | Li13 | S25 | 27(5) | I14 | Li5 | Li13 | Li103 | -6(6) | |
| Li41 | Li5 | Li13 | S3 | -79(5) | I14 | Li5 | Li13 | Li114 | -77(8) | |
| Li4 | Li5 | Li13 | S3 | -33(4) | I14 | Li5 | Li13 | S25 | -101.9(14) | |
| Li41 | Li5 | Li13 | S63 | -167(11) | I14 | Li5 | Li13 | S3 | 152.4(16) | |
| Li4 | Li5 | Li13 | S63 | -121(13) | I14 | Li5 | Li13 | S63 | 64(16) | |
| Li62 | Li5 | Li13 | Li2 | 73(9) | S25 | Li5 | Li13 | Li2 | -104(6) | |
| Li62 | Li5 | Li13 | Li41 | 149(9) | S25 | Li5 | Li13 | Li4 | -73(5) | |
| Li62 | Li5 | Li13 | Li4 | 104(7) | S25 | Li5 | Li13 | Li41 | -27(5) | |
| Li62 | Li5 | Li13 | Li93 | -173(2) | S25 | Li5 | Li13 | Li62 | -176(5) | |
| Li62 | Li5 | Li13 | Li103 | -88(7) | S25 | Li5 | Li13 | Li93 | 11(5) | |
| Li62 | Li5 | Li13 | Li114 | -159(4) | S25 | Li5 | Li13 | Li103 | 95(5) | |
| Li62 | Li5 | Li13 | I14 | -82(5) | S25 | Li5 | Li13 | Li114 | 25(7) | |
| Li62 | Li5 | Li13 | S25 | 176(5) | S25 | Li5 | Li13 | I14 | 101.9(14) | |
| Li62 | Li5 | Li13 | S3 | 71(5) | S25 | Li5 | Li13 | S3 | -105.8(10) | |
| Li62 | Li5 | Li13 | S63 | -18(20) | S25 | Li5 | Li13 | S63 | 166(16) | |
| Li7 | Li5 | Li13 | Li2 | 74(9) | S3 | Li5 | Li13 | Li2 | 2(6) | |
| Li7 | Li5 | Li13 | Li41 | 151(10) | S3 | Li5 | Li13 | Li41 | 79(5) | |
| Li7 | Li5 | Li13 | Li4 | 105(8) | S3 | Li5 | Li13 | Li4 | 33(4) | |
| Li7 | Li5 | Li13 | Li62 | 1.3(15) | S3 | Li5 | Li13 | Li62 | -71(5) | |
| Li7 | Li5 | Li13 | Li93 | -171.7(14) | S3 | Li5 | Li13 | Li93 | 116(6) | |
| Li7 | Li5 | Li13 | Li103 | -87(8) | S3 | Li5 | Li13 | Li103 | -159(5) | |
| Li7 | Li5 | Li13 | Li114 | -158(4) | S3 | Li5 | Li13 | Li114 | 131(7) | |
| Li7 | Li5 | Li13 | I14 | -80(6) | S3 | Li5 | Li13 | I14 | -152.4(16) | |
| Li7 | Li5 | Li13 | S25 | 178(5) | S3 | Li5 | Li13 | S25 | 105.8(10) | |
| Li7 | Li5 | Li13 | S3 | 72(6) | S3 | Li5 | Li13 | S63 | -88(15) | |
| Li7 | Li5 | Li13 | S63 | -16(20) |
| Atom | Occupancy | Atom | Occupancy | Atom | Occupancy | ||
|---|---|---|---|---|---|---|---|
| Li4 | 0.494(4) | Li5 | 0.254(4) | Li6 | 0.500(4) | ||
| Li7 | 0.513(4) | Li8 | 0.472(4) | Li9 | 0.61(3) | ||
| Li10 | 0.532(4) | Li11 | 0.39(3) | Li13 | 0.235(4) |
Experimental
Single crystals of ILi7S7Si2 [Li7Si2S7I_240K] were []. A suitable crystal was selected and [] on a dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer. The crystal was kept at 240.0 K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing and refined with the SHELXL [3] refinement package using Least Squares minimisation.
Crystal structure determination of [Li7Si2S7I_240K]
Crystal Data for ILi7S7Si2 (M =456.08 g/mol): monoclinic, space group P21/n (no. 14), a = 14.9262(4) Å, b = 6.03230(10) Å, c = 15.1463(4) Å, β = 105.853(3)°, V = 1311.89(6) Å3, Z = 4, T = 240.0 K, μ(synchrotron) = 3.406 mm-1, Dcalc = 2.309 g/cm3, 16711 reflections measured (3.29° ≤ 2Θ ≤ 50.99°), 2667 unique (Rint = 0.0398, Rsigma = 0.0194) which were used in all calculations. The final R1 was 0.0304 (I > 2σ(I)) and wR2 was 0.1000 (all data).
Refinement model description
Number of restraints - 20, number of constraints - unknown.
Details:
1. Rigid body (RIGU) restrains
Li4, Li5, Li6, Li7, Li13
with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
2. Others
1*[Sof(Li4)]+1*[Sof(Li5)]+1*[Sof(Li6)]+1*[Sof(Li7)]+1*[Sof(Li8)]+1*
[Sof(Li10)]+1*[Sof(Li13)]=3 with esd of 0.0001
1*[Sof(Li9)]+1*[Sof(Li11)]=1 with esd of 0.001
This report has been created with Olex2, compiled on 2022.04.07 svn.rca3783a0 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.