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Title: Materials Data on BaCu4S3 by Materials Project

Abstract

BaCu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.34 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.66 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Cu1+ atoms. Inmore » the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and five Cu1+ atoms to form distorted edge-sharing SBa2Cu5 pentagonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-654109
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; BaCu4S3; Ba-Cu-S
OSTI Identifier:
1281268
DOI:
10.17188/1281268

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCu4S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281268.
Persson, Kristin, & Project, Materials. Materials Data on BaCu4S3 by Materials Project. United States. doi:10.17188/1281268.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaCu4S3 by Materials Project". United States. doi:10.17188/1281268. https://www.osti.gov/servlets/purl/1281268. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1281268,
title = {Materials Data on BaCu4S3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.34 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.66 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.74 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and five Cu1+ atoms to form distorted edge-sharing SBa2Cu5 pentagonal bipyramids.},
doi = {10.17188/1281268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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