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Title: Materials Data on Cs2TiS3 by Materials Project

Abstract

Cs2TiS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are one shorter (2.24 Å) and four longer (2.42 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Ti4+ atom.

Publication Date:
Other Number(s):
mp-3247
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; Cs2TiS3; Cs-S-Ti
OSTI Identifier:
1206241
DOI:
https://doi.org/10.17188/1206241

Citation Formats

The Materials Project. Materials Data on Cs2TiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206241.
The Materials Project. Materials Data on Cs2TiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1206241
The Materials Project. 2020. "Materials Data on Cs2TiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1206241. https://www.osti.gov/servlets/purl/1206241. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1206241,
title = {Materials Data on Cs2TiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2TiS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. Ti4+ is bonded to five S2- atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are one shorter (2.24 Å) and four longer (2.42 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Ti4+ atom.},
doi = {10.17188/1206241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}