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Title: Materials Data on CsCuS4 by Materials Project

Abstract

CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven S+0.50- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. Cu1+ is bonded to four S+0.50- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. There are four inequivalent S+0.50- sites. In the first S+0.50- site, S+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.50- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. In the second S+0.50- site, S+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the third S+0.50- site, S+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom. In the fourth S+0.50- site, S+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom.

Authors:
Publication Date:
Other Number(s):
mp-18003
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; CsCuS4; Cs-Cu-S
OSTI Identifier:
1192829
DOI:
https://doi.org/10.17188/1192829

Citation Formats

The Materials Project. Materials Data on CsCuS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192829.
The Materials Project. Materials Data on CsCuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192829
The Materials Project. 2020. "Materials Data on CsCuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192829. https://www.osti.gov/servlets/purl/1192829. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192829,
title = {Materials Data on CsCuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCuS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eleven S+0.50- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.11 Å. Cu1+ is bonded to four S+0.50- atoms to form distorted corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. There are four inequivalent S+0.50- sites. In the first S+0.50- site, S+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.50- atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) S–S bond lengths. In the second S+0.50- site, S+0.50- is bonded in a distorted water-like geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms. In the third S+0.50- site, S+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom. In the fourth S+0.50- site, S+0.50- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Cu1+, and one S+0.50- atom.},
doi = {10.17188/1192829},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}