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DOE OSTI2020

Materials Data on Li10Zn(PS4)4 by Materials Project

Li10Zn(PS4)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.46 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.54 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.62 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.13 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with eleven LiS4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Zn(PS4)4 by Materials Project

Li10Zn(PS4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.51 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.59 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.68 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with eleven LiS4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.10 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All P–S bond lengths are 2.06 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.13 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the seventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the tenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Zn(PS4)4 by Materials Project

Li10Zn(PS4)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.43 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.71 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.65 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with eleven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.11 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the tenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eleventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Zn(PS4)4 by Materials Project

Li10Zn(PS4)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.45 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.52 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.47 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.69 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.61 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.66 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.43 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.08 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.13 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with eleven LiS4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.11 Å) P–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eleventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Zn(PS4)4 by Materials Project

Li10Zn(PS4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra, corners with seven LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.41–2.51 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, corners with six LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.38–2.53 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four LiS4 tetrahedra, corners with four PS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.38–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.44 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, corners with five LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, corners with five LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.43–2.75 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra, corners with seven LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.48–2.63 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.00–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with ten LiS4 tetrahedra and an edgeedge with one LiS5 trigonal bipyramid. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the ninth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the tenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–3.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–2.86 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.56 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with four PS4 tetrahedra, and a cornercorner with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and a cornercorner with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and a cornercorner with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with two equivalent LiS4 trigonal pyramids. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with four LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of P–S bond distances ranging from 2.05–2.10 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SLi2ZnP tetrahedra. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form distorted corner-sharing SLi2ZnP tetrahedra. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with six SLi3P tetrahedra and an edgeedge with one SLi2ZnP tetrahedra. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Zn(PS4)4 by Materials Project

Li10Zn(PS4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra, corners with six LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.40–2.45 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra, corners with six LiS4 tetrahedra, and corners with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.46 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra, corners with six LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra, corners with seven LiS4 tetrahedra, and a cornercorner with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.41–2.51 Å. In the seventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.80 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.60 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four LiS4 tetrahedra, corners with four PS4 tetrahedra, and corners with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.63 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.68 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with two equivalent LiS5 trigonal bipyramids. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All P–S bond lengths are 2.06 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SLi2ZnP tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the seventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eighth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with six SLi3P tetrahedra and an edgeedge with one SLi2ZnP tetrahedra. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Y7Zr9S32 by Materials Project

Li7Y7Zr9S32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four YS6 octahedra and corners with eight ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS4 tetrahedra and edges with six ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.76 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.74 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.75 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.66 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.67 Å. In the fourth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the fifth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. In the sixth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.49–2.63 Å. In the seventh Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the eighth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the ninth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Zr4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Zr4+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.62 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.61 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.46 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.42 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.72 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.62 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.43 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.47 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.48 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.13 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.57–2.67 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.63 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.41 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All P–S bond lengths are 2.06 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three S2- and one Cl1- atom to form distorted LiS3Cl tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one SiS3Cl tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–S bond distances ranging from 2.39–2.57 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two SiS3Cl tetrahedra, corners with five LiS3Cl tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–3.06 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, edges with two PS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.83 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SiS4 tetrahedra, edges with two PS4 tetrahedra, edges with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.63–2.83 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS3Cl tetrahedra, corners with two equivalent SiS4 tetrahedra, edges with two SiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.54–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS3Cl tetrahedra, edges with two SiS3Cl tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. The Li–Cl bond length is 2.86 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.61 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one SiS3Cl tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS3Cl tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and an edgeedge with one SiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.66 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two equivalent LiS3Cl tetrahedra. All Si–S bond lengths are 2.10 Å. The Si–Cl bond length is 2.29 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS6 octahedra, corners with four LiS3Cl tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS4 trigonal pyramids and edges with two LiS6 octahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six LiS3Cl tetrahedra, edges with two LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si octahedra that share corners with two equivalent SLi5Si octahedra, a cornercorner with one SLi3Si tetrahedra, a cornercorner with one ClLi3Si trigonal pyramid, an edgeedge with one SLi5Si pentagonal pyramid, and edges with three SLi3P trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–70°. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si pentagonal pyramids that share corners with two equivalent SLi3P tetrahedra, corners with two equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share corners with two equivalent SLi5Si pentagonal pyramids, corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two equivalent SLi3P tetrahedra, a cornercorner with one SLi3P trigonal pyramid, edges with two equivalent SLi5Si octahedra, and an edgeedge with one SLi3P trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P tetrahedra that share a cornercorner with one SLi5Si pentagonal pyramid, corners with three SLi3P trigonal pyramids, and an edgeedge with one SLi3P tetrahedra. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with two SLi3P trigonal pyramids, corners with two equivalent ClLi3Si trigonal pyramids, and edges with two equivalent SLi5Si octahedra. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form SLi3Si tetrahedra that share corners with two equivalent SLi5Si octahedra and an edgeedge with one ClLi3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. Cl1- is bonded to three Li1+ and one Si4+ atom to form ClLi3Si trigonal pyramids that share corners with two equivalent SLi5Si octahedra, corners with two equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi3Si tetrahedra. The corner-sharing octahedral tilt angles are 71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BiS4 by Materials Project

Li5BiS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one BiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.66 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.55 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.55 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.38 Å. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.64–2.75 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with five LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with four LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two LiS4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with six LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 trigonal pyramids and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.40 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.59–2.71 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Zn3(PS4)4 by Materials Project

Li6Zn3(PS4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.56–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.42 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.41 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.38 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.10 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BiS4 by Materials Project

Li5BiS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with four equivalent BiS4 trigonal pyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.59 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. Bi3+ is bonded to four S2- atoms to form BiS4 trigonal pyramids that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.64–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 48–67°. In the fourth S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 48–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.39–2.61 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–2.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 47–65°. In the fourth S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 47–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5FeS4 by Materials Project

Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.49 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the second S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°. In the fourth S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–63°.

36 MATERIALS SCIENCE↗