Title: Materials Data on Li4Zn(PS4)2 by Materials Project

Abstract

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 LiS4more » 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.« less

Publication Date:

Thu Apr 30 04:00:00 UTC 2020

Other Number(s):

mp-1147733

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Li-P-S-Zn; Li4Zn(PS4)2; crystal structure

OSTI Identifier:

1704358

DOI:

https://doi.org/10.17188/1704358