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Title: Materials Data on Li2PS3 by Materials Project

Abstract

Li2PS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–S bond distances ranging from 2.59–2.65 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-38200
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2PS3; Li-P-S
OSTI Identifier:
1207484
DOI:
https://doi.org/10.17188/1207484

Citation Formats

The Materials Project. Materials Data on Li2PS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207484.
The Materials Project. Materials Data on Li2PS3 by Materials Project. United States. doi:https://doi.org/10.17188/1207484
The Materials Project. 2020. "Materials Data on Li2PS3 by Materials Project". United States. doi:https://doi.org/10.17188/1207484. https://www.osti.gov/servlets/purl/1207484. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207484,
title = {Materials Data on Li2PS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2PS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–S bond distances ranging from 2.59–2.65 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one P4+ atom.},
doi = {10.17188/1207484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}