Li7Si2S7I_240K

Table 1 Crystal data and structure refinement for Li7Si2S7I_240K.
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

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for Li7Si2S7I_240K. Ueq is defined as 1/3 of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
Si15849.8(6)3535.2(16)3911.8(6)16.5(2)
Si25797.2(6)3579.5(16)1507.8(6)16.7(2)
Li14965(5)9253(13)2479(5)36.2(16)
Li26899(6)7711(18)3047(6)50(3)
Li33446(7)2774(15)2146(6)41(2)
Li44717(11)8860(30)4609(12)44(3)
Li56780(20)8270(60)5320(20)37(2)
Li63447(11)3480(40)4478(12)49(5)
Li75902(10)3760(30)6146(9)36(3)
Li84853(11)-870(30)255(12)46(4)
Li96838(13)8010(40)564(14)51(5)
Li105872(9)3670(20)-731(8)29(3)
Li113301(16)3310(60)-310(20)47(7)
Li137040(30)8390(60)5100(20)38(2)
I13128.8(2)7422.0(4)1977.6(2)22.55(13)
S14521.3(7)2099.4(16)3660.0(7)22.6(2)
S26784.4(8)2468.6(14)5142.5(7)21.8(2)
S35750.4(7)6997.5(16)3892.0(7)22.5(2)
S46514.9(7)2331.7(14)2878.6(7)18.7(2)
S54451.7(7)2208.1(16)1106.9(7)21.9(2)
S66648.7(7)2375.9(15)717.2(7)23.0(2)
S75813.7(7)7049.6(16)1512.9(7)22.4(2)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for Li7Si2S7I_240K. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
Si118.1(5)15.4(5)16.8(4)-0.7(4)5.9(4)-0.7(3)
Si217.5(4)16.0(5)17.4(4)-1.2(4)6.1(4)-0.8(3)
Li131(4)38(4)40(4)4(3)12(3)4(3)
Li227(5)83(9)35(5)15(4)0(4)-8(4)
Li343(5)47(5)42(5)6(3)23(4)8(4)
Li440.8(19)48(7)52(7)10(5)26(3)5(3)
Li540.6(18)46(5)34.0(19)-6.2(19)23.9(14)3.7(17)
Li630(8)72(13)41(9)-26(9)0(7)1(8)
Li732(5)51(6)28(6)0(4)11(5)2(3)
Li836(8)59(11)39(9)-20(8)5(7)18(8)
Li941(9)65(13)57(10)17(10)27(8)4(9)
Li1032(6)35(7)19(6)1(5)7(5)2(5)
Li1128(11)55(18)69(17)14(15)32(11)-1(11)
Li1340.9(18)46(6)35.0(18)-4.0(19)24.5(15)5.6(17)
I119.39(19)22.79(19)25.52(19)-1.10(8)6.22(13)-0.38(8)
S117.8(5)21.1(4)28.6(5)1.5(4)5.8(4)-2.8(3)
S220.0(5)26.8(5)17.7(5)1.9(3)3.7(4)2.9(3)
S327.4(5)15.7(4)25.1(5)-1.6(4)8.4(4)-0.5(4)
S418.4(5)19.6(5)18.2(5)-0.8(3)5.4(4)2.7(3)
S517.0(5)22.7(5)25.6(5)-6.1(4)5.3(4)-3.1(3)
S620.5(5)28.1(5)22.5(5)-4.4(3)9.4(4)2.2(3)
S726.5(5)17.6(4)25.9(5)-2.3(4)12.0(4)-2.8(4)

 

Table 4 Bond Lengths for Li7Si2S7I_240K.
AtomAtomLength/Å AtomAtomLength/Å
Si1S12.1010(14) Li5S32.41(3)
Si1S22.1010(14) Li6Li732.26(3)
Si1S32.0935(13) Li6Li1331.58(5)
Si1S42.1932(13) Li6I152.822(15)
Si2S42.1931(13) Li6S12.426(17)
Si2S52.1024(14) Li6S232.56(2)
Si2S62.0995(14) Li6S332.449(17)
Si2S72.0934(14) Li7I132.903(14)
Li1I12.858(7) Li7S132.614(17)
Li1S112.689(8) Li7S22.396(14)
Li1S32.537(8) Li7S332.493(14)
Li1S412.899(8) Li8Li891.44(4)
Li1S512.686(8) Li8Li962.95(2)
Li1S72.555(8) Li8Li943.03(3)
Li2S32.441(9) Li8Li1092.23(3)
Li2S412.843(11) Li8Li1193.10(3)
Li2S622.455(8) Li8Li113.37(3)
Li2S72.475(8) Li8S52.430(17)
Li3Li733.262(18) Li8S592.673(16)
Li3Li1043.380(16) Li8S692.492(17)
Li3I12.843(9) Li8S762.401(18)
Li3I153.006(9) Li9Li103.35(3)
Li3I163.263(9) Li9Li1140.88(3)
Li3S12.447(10) Li9Li13103.53(5)
Li3S52.478(9) Li9S222.585(17)
Li4Li471.86(4) Li9S422.93(2)
Li4Li52.99(4) Li9S542.73(2)
Li4Li572.85(4) Li9S612.67(3)
Li4Li613.34(3) Li9S72.437(16)
Li4Li633.06(2) Li10Li1142.50(4)
Li4Li732.02(3) Li10Li13103.00(4)
Li4Li1373.24(4) Li10I142.787(12)
Li4S112.394(17) Li10S542.566(14)
Li4S132.622(18) Li10S62.318(12)
Li4S232.504(16) Li10S742.509(13)
Li4S32.397(16) Li11Li13112.91(5)
Li5Li631.17(5) Li11S2122.58(2)
Li5Li73.40(4) Li11S52.44(3)
Li5Li1023.40(4) Li11S642.68(3)
Li5Li1183.40(5) Li11S742.54(3)
Li5Li130.60(3) Li13I182.91(4)
Li5I182.78(3) Li13S212.49(4)
Li5S132.79(4) Li13S32.42(4)
Li5S212.55(4) Li13S622.65(4)

1+X,1+Y,+Z; 23/2-X,1/2+Y,1/2-Z; 31-X,1-Y,1-Z; 41-X,1-Y,-Z; 51/2-X,-1/2+Y,1/2-Z; 6+X,-1+Y,+Z; 71-X,2-Y,1-Z; 81/2+X,3/2-Y,1/2+Z; 91-X,-Y,-Z; 103/2-X,-1/2+Y,1/2-Z; 11-1/2+X,3/2-Y,-1/2+Z; 12-1/2+X,1/2-Y,-1/2+Z

 

Table 5 Bond Angles for Li7Si2S7I_240K.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
S1Si1S4108.83(6) S7Li9S4290.9(6)
S2Si1S1113.57(6) S7Li9S5597.9(7)
S2Si1S4102.21(5) S7Li9S6194.9(7)
S3Si1S1110.42(6) Si25Li10Li1583.2(3)
S3Si1S2110.21(6) Si25Li10Li3576.0(3)
S3Si1S4111.35(5) Si25Li10Li510145.9(8)
S5Si2S4108.63(6) Si25Li10Li988.6(5)
S6Si2S4101.89(6) Si25Li10Li1310147.9(9)
S6Si2S5112.24(6) Li15Li10Li3586.6(4)
S7Si2S4109.72(5) Li15Li10Li510105.4(7)
S7Si2S5113.82(6) Li15Li10Li9160.0(6)
S7Si2S6109.85(6) Li35Li10Li51071.7(6)
I1Li1S41162.9(3) Li89Li10Si2597.1(6)
S11Li1I191.8(2) Li89Li10Li1574.4(6)
S11Li1S4177.3(2) Li89Li10Li35160.5(7)
S3Li1I1101.9(3) Li89Li10Li510117.1(9)
S3Li1S1185.6(2) Li89Li10Li9124.8(7)
S3Li1S4190.5(2) Li89Li10Li115123.3(9)
S3Li1S51167.7(3) Li89Li10Li1310114.0(10)
S3Li1S791.0(2) Li89Li10I15115.9(7)
S51Li1I190.0(2) Li89Li10S55136.6(7)
S51Li1S1191.2(2) Li89Li10S666.4(6)
S51Li1S4177.2(2) Li89Li10S7560.6(5)
S7Li1I1103.7(3) Li9Li10Li3573.7(4)
S7Li1S11164.6(3) Li9Li10Li51072.1(7)
S7Li1S4187.7(2) Li115Li10Si2593.4(7)
S7Li1S5189.0(2) Li115Li10Li15162.3(8)
S3Li2S4193.8(3) Li115Li10Li3575.7(7)
S3Li2S62100.7(3) Li115Li10Li51068.4(9)
S3Li2S795.2(3) Li115Li10Li94.8(8)
S62Li2S41105.3(4) Li115Li10Li131063.2(10)
S62Li2S7156.6(5) Li115Li10I15109.6(7)
S7Li2S4190.5(3) Li115Li10S5557.6(7)
Li13Li3Li74105.6(4) Li115Li10S75133.0(8)
Li13Li3Li105102.0(4) Li1310Li10Li15112.1(8)
Li13Li3I1353.7(2) Li1310Li10Li3576.9(8)
Li74Li3Li10591.1(4) Li1310Li10Li5108.0(8)
Li74Li3I13134.6(4) Li1310Li10Li967.3(9)
I1Li3Li13143.2(4) I15Li10Si25114.3(4)
I16Li3Li13120.9(3) I15Li10Li1557.3(3)
I16Li3Li7478.2(3) I15Li10Li3553.9(3)
I1Li3Li7456.3(3) I15Li10Li51052.3(6)
I1Li3Li10552.3(3) I15Li10Li9110.9(5)
I13Li3Li105129.8(4) I15Li10Li131060.2(7)
I16Li3Li105137.1(4) S55Li10Si2544.0(2)
I1Li3I1688.8(2) S55Li10Li15110.4(4)
I16Li3I1381.4(2) S55Li10Li3546.8(3)
I1Li3I13162.1(4) S55Li10Li510103.4(7)
S1Li3Li1357.4(2) S55Li10Li953.0(4)
S1Li3Li7452.2(3) S55Li10Li1310104.0(9)
S1Li3Li105117.8(4) S55Li10I15100.5(4)
S1Li3I1688.1(3) S6Li10Si25135.6(5)
S1Li3I1387.3(2) S6Li10Li15126.1(6)
S1Li3I1107.4(3) S6Li10Li35130.9(5)
S1Li3S5102.5(4) S6Li10Li51065.2(6)
S5Li3Li1357.1(2) S6Li10Li971.7(5)
S5Li3Li74119.4(4) S6Li10Li11567.5(7)
S5Li3Li10549.1(3) S6Li10Li131058.1(7)
S5Li3I16162.4(4) S6Li10I15109.8(5)
S5Li3I1385.1(2) S6Li10S55123.5(5)
S5Li3I1101.2(3) S6Li10S75124.5(5)
Si14Li4Li598.3(9) S75Li10Si2544.1(2)
Si14Li4Li6480.7(6) S75Li10Li1552.3(3)
Si14Li4Li61100.2(6) S75Li10Li35104.3(4)
Si14Li4Li13774.8(8) S75Li10Li510157.6(8)
Li47Li4Si1493.0(11) S75Li10Li9128.9(6)
Li47Li4Li567.3(11) S75Li10Li1310163.7(9)
Li47Li4Li5775.7(12) S75Li10I15107.0(4)
Li47Li4Li6164.9(10) S75Li10S5587.7(4)
Li47Li4Li6481.8(11) Si25Li11Li511102.9(11)
Li47Li4Li74175.1(16) Si25Li11Li8102.6(7)
Li47Li4Li13777.3(12) Li89Li11Si2577.4(6)
Li47Li4S1175.0(11) Li89Li11Li511159.7(14)
Li47Li4S1461.9(10) Li8Li11Li511148.2(11)
Li47Li4S24114.3(11) Li89Li11Li825.3(8)
Li47Li4S3113.5(11) Li95Li11Si25111(2)
Li57Li4Si1483.3(9) Li95Li11Li511125(2)
Li57Li4Li5143.0(8) Li95Li11Li860(2)
Li57Li4Li64151.5(10) Li95Li11Li8972(2)
Li5Li4Li61129.2(10) Li95Li11Li105161(3)
Li57Li4Li6119.7(9) Li95Li11Li1311128(2)
Li5Li4Li6422.2(9) Li95Li11S21280.5(19)
Li57Li4Li1378.5(10) Li95Li11S5100(3)
Li5Li4Li137143.6(12) Li95Li11S65142(3)
Li64Li4Li61146.6(7) Li95Li11S7573(2)
Li64Li4Li137146.6(9) Li105Li11Si2573.4(8)
Li74Li4Si1482.3(7) Li105Li11Li51168.5(11)
Li74Li4Li57104.7(11) Li105Li11Li8992.7(9)
Li74Li4Li5112.1(11) Li105Li11Li8101.5(9)
Li74Li4Li6496.2(8) Li105Li11Li131166.8(11)
Li74Li4Li61117.0(8) Li105Li11S212106.5(12)
Li74Li4Li137102.5(10) Li105Li11S6553.0(8)
Li74Li4S14113.5(9) Li105Li11S75104.4(10)
Li74Li4S11109.6(9) Li1311Li11Si2596.5(11)
Li74Li4S2462.9(6) Li1311Li11Li5116.4(9)
Li74Li4S368.1(7) Li1311Li11Li89159.4(15)
Li137Li4Li6127.6(8) Li1311Li11Li8153.6(13)
S11Li4Si14146.6(7) S212Li11Si25143.3(10)
S14Li4Si1443.5(3) S212Li11Li51148.1(7)
S11Li4Li5105.1(10) S212Li11Li89138.2(12)
S14Li4Li559.3(8) S212Li11Li8113.0(10)
S11Li4Li5763.7(9) S212Li11Li131153.6(9)
S14Li4Li57103.3(9) S212Li11S65108.6(10)
S14Li4Li61109.1(6) S5Li11Si25111.0(9)
S14Li4Li6449.8(4) S5Li11Li511106.4(13)
S11Li4Li6146.5(5) S5Li11Li846.1(5)
S11Li4Li64126.5(7) S5Li11Li8956.1(6)
S11Li4Li13772.3(8) S5Li11Li10562.5(9)
S14Li4Li13797.0(8) S5Li11Li1311109.9(14)
S11Li4S14136.8(8) S5Li11S212100.2(9)
S11Li4S24112.6(6) S5Li11S65114.1(14)
S11Li4S395.7(6) S5Li11S75103.2(8)
S24Li4Si1444.0(3) S65Li11Si2541.1(4)
S24Li4Li5756.5(9) S65Li11Li51162.5(9)
S24Li4Li5141.3(10) S65Li11Li89112.6(9)
S24Li4Li6176.1(5) S65Li11Li8136.4(9)
S24Li4Li64120.8(8) S65Li11Li131156.3(10)
S24Li4Li13749.5(7) S75Li11Si2541.3(4)
S24Li4S1486.6(5) S75Li11Li511140.7(12)
S3Li4Si14117.6(7) S75Li11Li8949.1(6)
S3Li4Li57155.4(10) S75Li11Li870.2(7)
S3Li4Li551.8(7) S75Li11Li1311134.4(13)
S3Li4Li61142.1(7) S75Li11S212147.3(15)
S3Li4Li6451.6(5) S75Li11S6582.1(7)
S3Li4Li137161.8(10) Li2Li13Li490.4(10)
S3Li4S14101.1(6) Li2Li13Li47111.8(11)
S3Li4S24129.1(8) Li2Li13Li9274.2(9)
Li4Li5Li288.8(9) Li47Li13Li432.6(7)
Li47Li5Li2110.1(11) Li47Li13Li9295.7(11)
Li47Li5Li437.0(8) Li4Li13Li92114.3(11)
Li4Li5Li776.6(10) Li5Li13Li2134(6)
Li47Li5Li795.2(11) Li5Li13Li448(5)
Li4Li5Li102164.8(14) Li5Li13Li4745(5)
Li47Li5Li102136.8(14) Li5Li13Li6439(5)
Li47Li5Li118103.4(13) Li5Li13Li92135(6)
Li4Li5Li118121.7(14) Li5Li13Li102128(6)
Li64Li5Li2105(2) Li5Li13Li118141(6)
Li64Li5Li482(2) Li5Li13I1872(5)
Li64Li5Li47105(2) Li5Li13S2188(6)
Li64Li5Li711.1(16) Li5Li13S383(5)
Li64Li5Li102112(2) Li5Li13S62158(6)
Li64Li5Li118152(3) Li64Li13Li2113.9(18)
Li64Li5I1879.8(19) Li64Li13Li4779.9(16)
Li64Li5S1459.8(18) Li64Li13Li465.3(14)
Li64Li5S21159(3) Li64Li13Li92172(2)
Li64Li5S377.8(19) Li64Li13Li102117.8(19)
Li7Li5Li2114.3(10) Li64Li13Li118167(2)
Li7Li5Li102118.2(11) Li64Li13I1871.0(14)
Li7Li5Li118160.7(13) Li64Li13S21127(2)
Li102Li5Li281.8(8) Li64Li13S372.3(15)
Li118Li5Li264.2(8) Li64Li13S62121(2)
Li118Li5Li10243.2(8) Li102Li13Li296.4(11)
Li13Li5Li239(5) Li102Li13Li47137.4(13)
Li13Li5Li4124(6) Li102Li13Li4170.1(14)
Li13Li5Li47127(6) Li102Li13Li9261.1(8)
Li13Li5Li64123(7) Li118Li13Li275.6(10)
Li13Li5Li7134(6) Li118Li13Li4125.6(14)
Li13Li5Li10244(5) Li118Li13Li47105.8(13)
Li13Li5Li11833(5) Li118Li13Li9211.3(6)
Li13Li5I1896(5) Li118Li13Li10250.0(9)
Li13Li5S14177(6) I18Li13Li2146.3(13)
Li13Li5S2178(6) I18Li13Li47101.9(11)
Li13Li5S383(5) I18Li13Li4119.7(12)
I18Li5Li2130.4(12) I18Li13Li92103.3(11)
I18Li5Li47116.2(12) I18Li13Li10256.3(7)
I18Li5Li4139.9(14) I18Li13Li11895.9(12)
I18Li5Li778.9(9) S21Li13Li2101.0(12)
I18Li5Li10252.4(6) S21Li13Li4749.7(7)
I18Li5Li11888.1(11) S21Li13Li476.3(10)
I18Li5S1486.2(10) S21Li13Li9247.0(7)
S14Li5Li2139.6(12) S21Li13Li10295.2(12)
S14Li5Li4750.2(7) S21Li13Li11856.3(10)
S14Li5Li453.8(7) S21Li13I18100.8(12)
S14Li5Li748.8(7) S21Li13S62112.4(15)
S14Li5Li102138.0(12) S3Li13Li251.0(7)
S14Li5Li118145.2(14) S3Li13Li445.5(7)
S21Li5Li289.2(10) S3Li13Li4776.8(10)
S21Li5Li4755.0(8) S3Li13Li92113.7(13)
S21Li5Li482.8(10) S3Li13Li102143.8(14)
S21Li5Li7148.1(13) S3Li13Li118120.5(15)
S21Li5Li10285.0(11) S3Li13I18142.9(16)
S21Li5Li11848.9(9) S3Li13S21105.4(13)
S21Li5I18102.8(12) S3Li13S6296.1(12)
S21Li5S1499.3(11) S62Li13Li250.1(6)
S3Li5Li243.9(6) S62Li13Li4140.0(13)
S3Li5Li4785.0(11) S62Li13Li47155.6(15)
S3Li5Li451.3(8) S62Li13Li9265.5(9)
S3Li5Li782.1(11) S62Li13Li10248.0(7)
S3Li5Li102123.8(12) S62Li13Li11857.4(9)
S3Li5Li118104.5(13) S62Li13I1897.6(11)
S3Li5I18152.5(16) Li1I1Li3159.3(2)
S3Li5S1496.0(12) Li1I1Li313131.6(2)
S3Li5S21103.8(13) Li1I1Li7469.5(3)
Si14Li6Li4480.7(5) Li1I1Li1311124.2(7)
Si14Li6Li43112.8(6) Li3I1Li1103.5(3)
Li44Li6Li4333.4(7) Li3I1Li31399.3(3)
Li54Li6Si14113(2) Li313I1Li3190.6(2)
Li54Li6Li4355(2) Li3I1Li31162.1(4)
Li54Li6Li4476(2) Li3I1Li7469.2(4)
Li54Li6Li74163(2) Li3I1Li131187.5(8)
Li54Li6Li13418.6(19) Li511I1Li1134.7(7)
Li54Li6I1676.2(18) Li511I1Li31386.9(8)
Li54Li6S196(2) Li511I1Li31105.8(8)
Li54Li6S24138(2) Li511I1Li389.7(8)
Li54Li6S3474.4(19) Li511I1Li61324.1(10)
Li74Li6Si1478.5(7) Li511I1Li74152.7(8)
Li74Li6Li4495.5(7) Li511I1Li10575.3(8)
Li74Li6Li43109.7(8) Li511I1Li131111.8(7)
Li74Li6I16101.6(8) Li613I1Li1130.9(4)
Li74Li6S167.7(7) Li613I1Li3112.1(5)
Li74Li6S2459.3(7) Li613I1Li31375.1(4)
Li74Li6S34111.1(8) Li613I1Li3184.8(5)
Li134Li6Si14101.3(15) Li613I1Li74155.0(5)
Li134Li6Li4372.5(16) Li613I1Li131131.9(9)
Li134Li6Li4486.8(16) Li74I1Li3198.2(4)
Li134Li6Li74177.7(18) Li74I1Li31380.0(3)
Li134Li6I1677.1(14) Li74I1Li1311155.9(8)
Li134Li6S1114.2(17) Li105I1Li167.6(3)
Li134Li6S24119.1(16) Li105I1Li313160.7(3)
Li134Li6S3470.0(15) Li105I1Li373.8(3)
I16Li6Si14143.8(7) Li105I1Li31101.2(3)
I16Li6Li43101.3(6) Li105I1Li61390.6(5)
I16Li6Li44134.5(8) Li105I1Li74112.9(4)
S1Li6Si14119.4(6) Li105I1Li131163.5(8)
S1Li6Li4455.7(5) Li1311I1Li31398.7(8)
S1Li6Li4345.7(4) Li1311I1Li31105.9(8)
S1Li6I1692.8(5) Si1S1Li1389.56(16)
S1Li6S24126.3(9) Si1S1Li3116.5(2)
S1Li6S34105.4(6) Si1S1Li4477.3(4)
S24Li6Si1443.7(3) Si1S1Li43105.8(4)
S24Li6Li44120.0(7) Si1S1Li54134.0(7)
S24Li6Li43153.2(7) Si1S1Li6119.2(4)
S24Li6I16104.9(6) Si1S1Li7480.2(3)
S34Li6Si1444.0(3) Li13S1Li54130.5(8)
S34Li6Li4450.1(5) Li3S1Li1372.6(3)
S34Li6Li4374.3(6) Li3S1Li44165.5(4)
S34Li6I16146.6(9) Li3S1Li5498.8(7)
S34Li6S2486.8(5) Li3S1Li7480.2(4)
Si14Li7Li1480.3(3) Li43S1Li1382.4(5)
Si14Li7Li3475.4(4) Li44S1Li13113.9(4)
Si14Li7Li588.5(7) Li43S1Li3129.7(5)
Li14Li7Li5158.9(8) Li43S1Li4443.2(8)
Li34Li7Li1486.3(4) Li44S1Li5467.0(8)
Li34Li7Li573.5(7) Li43S1Li5466.0(8)
Li44Li7Si1498.4(7) Li43S1Li687.8(7)
Li44Li7Li1474.2(7) Li43S1Li74134.9(5)
Li44Li7Li34160.4(8) Li6S1Li13151.2(5)
Li44Li7Li5125.5(9) Li6S1Li393.8(5)
Li44Li7Li64121.5(9) Li6S1Li4474.5(6)
Li44Li7I14113.0(8) Li6S1Li5424.6(10)
Li44Li7S14136.4(8) Li6S1Li7453.2(6)
Li44Li7S268.4(6) Li74S1Li13142.8(4)
Li44Li7S3463.1(6) Li74S1Li4498.7(5)
Li64Li7Si1493.2(7) Li74S1Li5477.8(8)
Li64Li7Li14164.0(8) Si1S2Li4480.0(4)
Li64Li7Li3477.8(6) Si1S2Li53112.3(8)
Li64Li7Li55.7(8) Si1S2Li6479.0(4)
Li64Li7I14115.7(7) Si1S2Li796.7(3)
Li64Li7S1459.1(6) Si1S2Li91090.2(5)
Li64Li7S266.5(6) Si1S2Li1114103.8(8)
Li64Li7S34131.3(8) Si1S2Li133110.3(8)
I14Li7Si14110.6(4) Li44S2Li5368.5(9)
I14Li7Li1454.6(3) Li44S2Li6495.3(6)
I14Li7Li3454.6(3) Li44S2Li910161.5(6)
I14Li7Li5114.6(7) Li44S2Li1114150.2(9)
S14Li7Si1442.5(2) Li53S2Li64157.1(9)
S14Li7Li14108.0(5) Li53S2Li910101.4(10)
S14Li7Li3447.7(3) Li53S2Li111483.0(11)
S14Li7Li553.5(6) Li64S2Li91098.3(7)
S14Li7I14101.3(5) Li64S2Li1114114.5(8)
S2Li7Si14140.1(6) Li7S2Li4448.7(6)
S2Li7Li14127.1(6) Li7S2Li53103.6(9)
S2Li7Li34127.9(6) Li7S2Li6454.2(6)
S2Li7Li572.2(7) Li7S2Li910149.2(6)
S2Li7I14109.2(5) Li7S2Li1114154.2(7)
S2Li7S14125.0(6) Li7S2Li133117.0(9)
S2Li7S34129.6(6) Li1114S2Li91019.7(7)
S34Li7Si1442.7(2) Li133S2Li4480.8(10)
S34Li7Li1449.8(3) Li133S2Li5313.6(8)
S34Li7Li34102.4(5) Li133S2Li64168.8(9)
S34Li7Li5127.9(8) Li133S2Li91088.0(10)
S34Li7I14101.7(5) Li133S2Li111470.1(12)
S34Li7S1484.8(4) Si1S3Li1124.19(19)
Si29Li8Li13144.5(8) Si1S3Li297.3(3)
Si29Li8Li1198.4(8) Si1S3Li4120.9(4)
Si29Li8Li11980.6(8) Si1S3Li5106.2(9)
Li13Li8Li1194.5(7) Si1S3Li6481.7(5)
Li89Li8Si2989.6(13) Si1S3Li7483.3(4)
Li89Li8Li13125.8(15) Si1S3Li13107.3(9)
Li89Li8Li9572.9(13) Li2S3Li172.1(3)
Li89Li8Li9379.2(13) Li2S3Li64109.2(5)
Li89Li8Li109166.3(18) Li2S3Li74148.4(4)
Li89Li8Li11987.8(14) Li4S3Li185.6(4)
Li89Li8Li1166.9(13) Li4S3Li2141.8(5)
Li89Li8S5964.5(11) Li4S3Li576.9(9)
Li89Li8S583.1(14) Li4S3Li6478.3(6)
Li89Li8S69107.8(15) Li4S3Li7448.8(6)
Li89Li8S73127.0(16) Li4S3Li1388.6(10)
Li95Li8Si2985.2(6) Li5S3Li1128.4(9)
Li93Li8Si2994.7(7) Li5S3Li292.9(9)
Li93Li8Li1394.2(6) Li5S3Li6427.8(11)
Li95Li8Li13101.9(6) Li5S3Li74117.4(9)
Li93Li8Li95152.1(8) Li5S3Li1314.2(8)
Li93Li8Li11916.5(6) Li64S3Li1154.1(5)
Li93Li8Li11143.3(9) Li64S3Li74102.1(5)
Li95Li8Li119156.1(9) Li74S3Li181.5(4)
Li95Li8Li1114.6(6) Li13S3Li1122.7(9)
Li109Li8Si2979.1(6) Li13S3Li278.7(9)
Li109Li8Li1365.4(6) Li13S3Li6437.8(11)
Li109Li8Li93109.3(9) Li13S3Li74131.5(9)
Li109Li8Li9598.1(8) Si1S4Li1382.53(16)
Li109Li8Li11998.0(9) Si1S4Li23112.33(19)
Li109Li8Li11106.7(8) Si1S4Li91079.8(3)
Li109Li8S59110.3(8) Si2S4Si1111.26(5)
Li109Li8S5101.3(7) Si2S4Li1382.34(16)
Li109Li8S6958.5(6) Si2S4Li23117.12(18)
Li109Li8S7365.5(7) Si2S4Li910143.0(5)
Li119Li8Li13100.7(7) Li13S4Li910134.7(5)
Li119Li8Li11154.7(8) Li23S4Li1361.4(2)
S5Li8Si29143.9(7) Li23S4Li91087.7(5)
S59Li8Si2942.4(2) Si2S5Li1389.41(16)
S59Li8Li13149.9(6) Si2S5Li3117.3(3)
S5Li8Li1352.8(3) Si2S5Li895.7(4)
S5Li8Li93118.2(8) Si2S5Li8978.4(4)
S59Li8Li9357.9(5) Si2S5Li95131.5(4)
S5Li8Li9558.8(6) Si2S5Li10577.9(3)
S59Li8Li95108.1(7) Si2S5Li11122.3(6)
S59Li8Li11114.5(8) Li13S5Li95131.7(5)
S5Li8Li1146.4(7) Li3S5Li1372.2(3)
S59Li8Li11949.3(6) Li3S5Li89164.1(5)
S5Li8Li119134.0(9) Li3S5Li95101.5(4)
S5Li8S59147.6(10) Li3S5Li10584.1(3)
S5Li8S69106.2(6) Li8S5Li1381.0(5)
S69Li8Si2943.0(3) Li89S5Li13108.0(4)
S69Li8Li13113.2(7) Li8S5Li3136.3(5)
S69Li8Li9556.7(6) Li8S5Li8932.4(10)
S69Li8Li93135.5(8) Li8S5Li9571.6(6)
S69Li8Li1171.2(7) Li89S5Li9566.1(5)
S69Li8Li119119.5(9) Li8S5Li105133.0(6)
S69Li8S5984.9(5) Li8S5Li1187.6(9)
S73Li8Si29113.2(7) Li105S5Li13144.2(3)
S73Li8Li1349.8(3) Li105S5Li89102.1(5)
S73Li8Li95150.7(8) Li105S5Li9578.4(6)
S73Li8Li9353.0(5) Li11S5Li13147.4(7)
S73Li8Li11953.1(6) Li11S5Li396.7(6)
S73Li8Li11144.2(8) Li11S5Li8974.5(7)
S73Li8S59100.5(6) Li11S5Li9518.6(8)
S73Li8S599.1(6) Li11S5Li10559.9(9)
S73Li8S69121.7(9) Si2S6Li21094.7(2)
Li81Li9Li8527.9(8) Si2S6Li8982.9(4)
Li85Li9Li1091.6(7) Si2S6Li93119.1(4)
Li81Li9Li1080.3(7) Si2S6Li10101.5(3)
Li85Li9Li1310137.7(10) Si2S6Li11581.7(5)
Li81Li9Li1310131.9(11) Si2S6Li1310145.4(9)
Li10Li9Li131051.6(7) Li210S6Li89160.9(6)
Li115Li9Li85105(2) Li210S6Li9393.2(5)
Li115Li9Li8192(2) Li210S6Li11591.3(7)
Li115Li9Li1014(2) Li210S6Li131074.1(8)
Li115Li9Li131040(2) Li89S6Li9371.9(6)
Li115Li9S2279.8(19) Li89S6Li115107.1(8)
Li115Li9S42106(3) Li89S6Li1310117.9(9)
Li115Li9S5562(2) Li93S6Li115158.2(7)
Li115Li9S61155(3) Li10S6Li210143.4(4)
Li115Li9S786(2) Li10S6Li8955.0(6)
S22Li9Li81147.3(8) Li10S6Li93106.8(6)
S22Li9Li85124.8(7) Li10S6Li11559.5(8)
S22Li9Li1085.6(7) Li10S6Li131074.0(8)
S22Li9Li131044.9(7) Li1310S6Li9394.5(9)
S22Li9S4274.3(5) Li1310S6Li11566.3(10)
S22Li9S5592.8(6) Si2S7Li1121.01(18)
S22Li9S61106.0(7) Si2S7Li299.7(3)
S42Li9Li85146.1(10) Si2S7Li81121.0(5)
S42Li9Li81138.1(8) Si2S7Li9104.1(6)
S42Li9Li10119.6(8) Si2S7Li10579.4(3)
S42Li9Li131076.2(7) Si2S7Li11585.5(8)
S55Li9Li8156.0(5) Li2S7Li171.2(3)
S55Li9Li8549.5(4) Li2S7Li105141.8(3)
S55Li9Li1048.6(5) Li2S7Li115110.7(7)
S55Li9Li131088.1(9) Li81S7Li184.3(4)
S55Li9S42164.1(9) Li81S7Li2139.2(5)
S61Li9Li8170.3(6) Li81S7Li975.1(6)
S61Li9Li8551.4(5) Li81S7Li10553.9(6)
S61Li9Li10141.6(7) Li81S7Li11577.8(7)
S61Li9Li1310150.9(8) Li9S7Li1134.7(6)
S61Li9S4298.8(8) Li9S7Li299.2(6)
S61Li9S5593.6(6) Li9S7Li105118.2(6)
S7Li9Li8577.9(6) Li9S7Li11520.3(7)
S7Li9Li8151.9(5) Li105S7Li176.7(3)
S7Li9Li1085.4(7) Li105S7Li115107.3(8)
S7Li9Li1310113.6(10) Li115S7Li1153.3(8)
S7Li9S22155.9(10)     

1+X,1+Y,+Z; 23/2-X,1/2+Y,1/2-Z; 3+X,-1+Y,+Z; 41-X,1-Y,1-Z; 51-X,1-Y,-Z; 61/2-X,-1/2+Y,1/2-Z; 71-X,2-Y,1-Z; 81/2+X,3/2-Y,1/2+Z; 91-X,-Y,-Z; 103/2-X,-1/2+Y,1/2-Z; 11-1/2+X,3/2-Y,-1/2+Z; 12-1/2+X,1/2-Y,-1/2+Z; 131/2-X,1/2+Y,1/2-Z; 141/2+X,1/2-Y,1/2+Z

 

Table 6 Torsion Angles for Li7Si2S7I_240K.
ABCDAngle/˚ ABCDAngle/˚
Li2Li5Li13Li4177(9) Li103Li5Li13Li2161(11)
Li2Li5Li13Li431(10) Li103Li5Li13Li4-168.2(17)
Li2Li5Li13Li62-73(9) Li103Li5Li13Li41-123(5)
Li2Li5Li13Li93114(10) Li103Li5Li13Li6288(7)
Li2Li5Li13Li103-161(11) Li103Li5Li13Li93-85(7)
Li2Li5Li13Li114129(12) Li103Li5Li13Li114-71(7)
Li2Li5Li13I14-154(5) Li103Li5Li13I146(6)
Li2Li5Li13S25104(6) Li103Li5Li13S25-95(5)
Li2Li5Li13S3-2(6) Li103Li5Li13S3159(5)
Li2Li5Li13S63-90(17) Li103Li5Li13S6371(14)
Li4Li5Li13Li2-31(10) Li114Li5Li13Li2-129(12)
Li41Li5Li13Li2-77(9) Li114Li5Li13Li4-98(8)
Li4Li5Li13Li4146(4) Li114Li5Li13Li41-52(11)
Li41Li5Li13Li4-46(4) Li114Li5Li13Li62159(4)
Li4Li5Li13Li62-104(7) Li114Li5Li13Li93-14(3)
Li41Li5Li13Li62-149(9) Li114Li5Li13Li10371(7)
Li4Li5Li13Li9383(8) Li114Li5Li13I1477(8)
Li41Li5Li13Li9338(10) Li114Li5Li13S25-25(7)
Li41Li5Li13Li103123(5) Li114Li5Li13S3-131(7)
Li4Li5Li13Li103168.2(17) Li114Li5Li13S63141(21)
Li41Li5Li13Li11452(11) I14Li5Li13Li2154(5)
Li4Li5Li13Li11498(8) I14Li5Li13Li41-129(6)
Li4Li5Li13I14175(6) I14Li5Li13Li4-175(6)
Li41Li5Li13I14129(6) I14Li5Li13Li6282(5)
Li4Li5Li13S2573(5) I14Li5Li13Li93-91(6)
Li41Li5Li13S2527(5) I14Li5Li13Li103-6(6)
Li41Li5Li13S3-79(5) I14Li5Li13Li114-77(8)
Li4Li5Li13S3-33(4) I14Li5Li13S25-101.9(14)
Li41Li5Li13S63-167(11) I14Li5Li13S3152.4(16)
Li4Li5Li13S63-121(13) I14Li5Li13S6364(16)
Li62Li5Li13Li273(9) S25Li5Li13Li2-104(6)
Li62Li5Li13Li41149(9) S25Li5Li13Li4-73(5)
Li62Li5Li13Li4104(7) S25Li5Li13Li41-27(5)
Li62Li5Li13Li93-173(2) S25Li5Li13Li62-176(5)
Li62Li5Li13Li103-88(7) S25Li5Li13Li9311(5)
Li62Li5Li13Li114-159(4) S25Li5Li13Li10395(5)
Li62Li5Li13I14-82(5) S25Li5Li13Li11425(7)
Li62Li5Li13S25176(5) S25Li5Li13I14101.9(14)
Li62Li5Li13S371(5) S25Li5Li13S3-105.8(10)
Li62Li5Li13S63-18(20) S25Li5Li13S63166(16)
Li7Li5Li13Li274(9) S3Li5Li13Li22(6)
Li7Li5Li13Li41151(10) S3Li5Li13Li4179(5)
Li7Li5Li13Li4105(8) S3Li5Li13Li433(4)
Li7Li5Li13Li621.3(15) S3Li5Li13Li62-71(5)
Li7Li5Li13Li93-171.7(14) S3Li5Li13Li93116(6)
Li7Li5Li13Li103-87(8) S3Li5Li13Li103-159(5)
Li7Li5Li13Li114-158(4) S3Li5Li13Li114131(7)
Li7Li5Li13I14-80(6) S3Li5Li13I14-152.4(16)
Li7Li5Li13S25178(5) S3Li5Li13S25105.8(10)
Li7Li5Li13S372(6) S3Li5Li13S63-88(15)
Li7Li5Li13S63-16(20)      

11-X,2-Y,1-Z; 21-X,1-Y,1-Z; 33/2-X,1/2+Y,1/2-Z; 41/2+X,3/2-Y,1/2+Z; 5+X,1+Y,+Z

 

Table 7 Atomic Occupancy for Li7Si2S7I_240K.
AtomOccupancy AtomOccupancy AtomOccupancy
Li40.494(4) Li50.254(4) Li60.500(4)
Li70.513(4) Li80.472(4) Li90.61(3)
Li100.532(4) Li110.39(3) Li130.235(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.

  1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
  2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
  3. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [Li7Si2S7I_240K]

Crystal Data for ILi7S7Si2 (=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)°, = 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.