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Title: Materials Data on CsCu4S3 by Materials Project

Abstract

CsCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.58 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.

Publication Date:
Other Number(s):
mp-7785
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; CsCu4S3; Cs-Cu-S
OSTI Identifier:
1305586
DOI:
10.17188/1305586

Citation Formats

The Materials Project. Materials Data on CsCu4S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305586.
The Materials Project. Materials Data on CsCu4S3 by Materials Project. United States. doi:10.17188/1305586.
The Materials Project. 2020. "Materials Data on CsCu4S3 by Materials Project". United States. doi:10.17188/1305586. https://www.osti.gov/servlets/purl/1305586. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1305586,
title = {Materials Data on CsCu4S3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.58 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.},
doi = {10.17188/1305586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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