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Title: Materials Data on BaCuS2 by Materials Project

Abstract

BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Publication Date:
Other Number(s):
mp-1096843
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; BaCuS2; Ba-Cu-S
OSTI Identifier:
1652248
DOI:
https://doi.org/10.17188/1652248

Citation Formats

The Materials Project. Materials Data on BaCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652248.
The Materials Project. Materials Data on BaCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1652248
The Materials Project. 2020. "Materials Data on BaCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1652248. https://www.osti.gov/servlets/purl/1652248. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652248,
title = {Materials Data on BaCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuS2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.23 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1652248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}