This data repository entry contains the following original data files that support the journal article "Computational prediction and experimental realization of p-type carriers in the wide band-gap oxide SrZn1-xLixO2" (Inorganic Chemistry, 2018): Powder X-ray diffraction data in comma separated variable format: PXRD_Figure5.csv DC conductivity data are archived together in comma separated variable format in the .zip folder: DC conductivity Figure7.zip Thermopower data in comma separated variable format: thermopower_Figure8.csv Optical absorption data are archived together in comma separated variable format in the .zip folder: UV-vis Figure9.zip Computational data: Comp-DataCat-Submission-Files-July-18.zip