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Title: Materials Data on Cs4Ti3S14 by Materials Project

Abstract

Cs4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.69 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ andmore » two Ti4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ti4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Ti4+, and one S+1.14- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-542011
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; Cs4Ti3S14; Cs-S-Ti
OSTI Identifier:
1266357
DOI:
https://doi.org/10.17188/1266357

Citation Formats

The Materials Project. Materials Data on Cs4Ti3S14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266357.
The Materials Project. Materials Data on Cs4Ti3S14 by Materials Project. United States. doi:https://doi.org/10.17188/1266357
The Materials Project. 2020. "Materials Data on Cs4Ti3S14 by Materials Project". United States. doi:https://doi.org/10.17188/1266357. https://www.osti.gov/servlets/purl/1266357. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1266357,
title = {Materials Data on Cs4Ti3S14 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.69 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ti4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Ti4+, and one S+1.14- atom.},
doi = {10.17188/1266357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}