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Title: Materials Data on Cs4Zr3S14 by Materials Project

Abstract

Cs4Zr3S14 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 3.50–4.02 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 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bondedmore » in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+, two Zr4+, and one S+1.14- atom. In the sixth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom.« less

Publication Date:
Other Number(s):
mp-680246
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; Cs4Zr3S14; Cs-S-Zr
OSTI Identifier:
1283565
DOI:
https://doi.org/10.17188/1283565

Citation Formats

The Materials Project. Materials Data on Cs4Zr3S14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283565.
The Materials Project. Materials Data on Cs4Zr3S14 by Materials Project. United States. doi:https://doi.org/10.17188/1283565
The Materials Project. 2020. "Materials Data on Cs4Zr3S14 by Materials Project". United States. doi:https://doi.org/10.17188/1283565. https://www.osti.gov/servlets/purl/1283565. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283565,
title = {Materials Data on Cs4Zr3S14 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Zr3S14 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 3.50–4.02 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 3.58–4.07 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S+1.14- atoms to form distorted ZrS7 pentagonal bipyramids that share an edgeedge with one ZrS7 pentagonal bipyramid and a faceface with one ZrS8 hexagonal bipyramid. There are a spread of Zr–S bond distances ranging from 2.46–2.83 Å. In the second Zr4+ site, Zr4+ is bonded to eight S+1.14- atoms to form distorted face-sharing ZrS8 hexagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.57–2.74 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Zr4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Zr4+, and one S+1.14- atom. The S–S bond length is 2.09 Å. In the fifth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+, two Zr4+, and one S+1.14- atom. In the sixth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Zr4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Zr4+, and one S+1.14- atom.},
doi = {10.17188/1283565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}