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

Abstract

CsLiU(PS4)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.60 Å) and three longer (3.61 Å) Cs–S bond lengths. Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.60–3.23 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.92 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one U4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one U4+, and one P5+ atom. In the third S2- site, S2- ismore » bonded in a 3-coordinate geometry to two Cs1+, one U4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one U4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204089
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; CsLiU(PS4)2; Cs-Li-P-S-U
OSTI Identifier:
1718216
DOI:
https://doi.org/10.17188/1718216

Citation Formats

The Materials Project. Materials Data on CsLiU(PS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718216.
The Materials Project. Materials Data on CsLiU(PS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718216
The Materials Project. 2020. "Materials Data on CsLiU(PS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718216. https://www.osti.gov/servlets/purl/1718216. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1718216,
title = {Materials Data on CsLiU(PS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsLiU(PS4)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.60 Å) and three longer (3.61 Å) Cs–S bond lengths. Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.60–3.23 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.92 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one U4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one U4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, one U4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one U4+, and one P5+ atom.},
doi = {10.17188/1718216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}