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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 twelve inequivalent Li1+ sites. In the first 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 2.43–2.48 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 eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.46 Å. 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 2.40–2.45 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 2.41–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms tomore » 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 2.40–2.45 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, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 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 four ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.48 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 2.37–2.45 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 2.42–2.61 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.66 Å. In the eleventh 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 2.47–2.75 Å. In the twelfth 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 2.43–2.61 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 LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 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 2.35–2.40 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 2.34–2.43 Å. There are six 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 six LiS4 tetrahedra. 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 three ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are three shorter (2.06 Å) and one 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 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 fifth 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 a spread of P–S bond distances ranging from 2.06–2.08 Å. In the sixth 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 2.01–2.11 Å. There are twenty-four 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 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 one Li1+, one Zn2+, and one P5+ atom. 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 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 in a trigonal non-coplanar geometry to one Li1+, one Zn2+, 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 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 in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the nineteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twentieth S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twenty-second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra.« less

Publication Date:
Other Number(s):
mp-1147723
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4Zn(PS4)2; Li-P-S-Zn
OSTI Identifier:
1677357
DOI:
https://doi.org/10.17188/1677357

Citation Formats

The Materials Project. Materials Data on Li4Zn(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677357.
The Materials Project. Materials Data on Li4Zn(PS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677357
The Materials Project. 2020. "Materials Data on Li4Zn(PS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677357. https://www.osti.gov/servlets/purl/1677357. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677357,
title = {Materials Data on Li4Zn(PS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 2.43–2.48 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 eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.46 Å. 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 2.40–2.45 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 2.41–2.45 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 2.40–2.45 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, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 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 four ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.48 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 2.37–2.45 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 2.42–2.61 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 six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.66 Å. In the eleventh 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 2.47–2.75 Å. In the twelfth 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 2.43–2.61 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 LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 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 2.35–2.40 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 2.34–2.43 Å. There are six 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 six LiS4 tetrahedra. 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 three ZnS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are three shorter (2.06 Å) and one 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 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 fifth 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 a spread of P–S bond distances ranging from 2.06–2.08 Å. In the sixth 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 2.01–2.11 Å. There are twenty-four 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 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 one Li1+, one Zn2+, and one P5+ atom. 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 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 in a trigonal non-coplanar geometry to one Li1+, one Zn2+, 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 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 in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the nineteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the twentieth S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twenty-second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the twenty-third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra.},
doi = {10.17188/1677357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}