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Title: Materials Data on CsCu5S3 by Materials Project

Abstract

CsCu5S3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.65 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In themore » first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and five Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-1201464
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; CsCu5S3; Cs-Cu-S
OSTI Identifier:
1745007
DOI:
https://doi.org/10.17188/1745007

Citation Formats

The Materials Project. Materials Data on CsCu5S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745007.
The Materials Project. Materials Data on CsCu5S3 by Materials Project. United States. doi:https://doi.org/10.17188/1745007
The Materials Project. 2020. "Materials Data on CsCu5S3 by Materials Project". United States. doi:https://doi.org/10.17188/1745007. https://www.osti.gov/servlets/purl/1745007. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745007,
title = {Materials Data on CsCu5S3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCu5S3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.65 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and five Cu1+ atoms.},
doi = {10.17188/1745007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}