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Title: Materials Data on Cs2CeAsS3Cl2 by Materials Project

Abstract

Cs2CeAsS3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to three S2- and four Cl1- atoms to form distorted corner-sharing CsS3Cl4 pentagonal bipyramids. There are one shorter (3.48 Å) and two longer (3.57 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.84 Å. Ce3+ is bonded in a 9-coordinate geometry to seven S2- and two Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.42 Å. Both Ce–Cl bond lengths are 2.90 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, three equivalent Ce3+, and one As3+ atom. In the second S2-more » site, S2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Ce3+, and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.« less

Publication Date:
Other Number(s):
mp-572902
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; Cs2CeAsS3Cl2; As-Ce-Cl-Cs-S
OSTI Identifier:
1276444
DOI:
10.17188/1276444

Citation Formats

The Materials Project. Materials Data on Cs2CeAsS3Cl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276444.
The Materials Project. Materials Data on Cs2CeAsS3Cl2 by Materials Project. United States. doi:10.17188/1276444.
The Materials Project. 2020. "Materials Data on Cs2CeAsS3Cl2 by Materials Project". United States. doi:10.17188/1276444. https://www.osti.gov/servlets/purl/1276444. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276444,
title = {Materials Data on Cs2CeAsS3Cl2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2CeAsS3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to three S2- and four Cl1- atoms to form distorted corner-sharing CsS3Cl4 pentagonal bipyramids. There are one shorter (3.48 Å) and two longer (3.57 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.84 Å. Ce3+ is bonded in a 9-coordinate geometry to seven S2- and two Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.42 Å. Both Ce–Cl bond lengths are 2.90 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, three equivalent Ce3+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Ce3+, and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.},
doi = {10.17188/1276444},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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