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Title: Materials Data on Li6PS5Cl by Materials Project

Abstract

Li6PS5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Li6PS5 framework. In the Li6PS5 framework, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Li–S bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form corner-sharing SLi6 octahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six equivalent SLi3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.

Publication Date:
Other Number(s):
mp-985592
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; Li6PS5Cl; Cl-Li-P-S
OSTI Identifier:
1316731
DOI:
https://doi.org/10.17188/1316731

Citation Formats

The Materials Project. Materials Data on Li6PS5Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316731.
The Materials Project. Materials Data on Li6PS5Cl by Materials Project. United States. doi:https://doi.org/10.17188/1316731
The Materials Project. 2020. "Materials Data on Li6PS5Cl by Materials Project". United States. doi:https://doi.org/10.17188/1316731. https://www.osti.gov/servlets/purl/1316731. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1316731,
title = {Materials Data on Li6PS5Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Li6PS5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Li6PS5 framework. In the Li6PS5 framework, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Li–S bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form corner-sharing SLi6 octahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six equivalent SLi3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.},
doi = {10.17188/1316731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}