DOI: 10.17188/1701616
title: Materials Data on Li10Zn(PS4)4 by Materials Project

description: 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.