DOI: 10.17188/1732768
title: Materials Data on Li10Zn(PS4)4 by Materials Project

description: 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.