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Title: Materials Data on BaGaCu3Se4 by Materials Project

Abstract

BaCu3GaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.02 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.61 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.37 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBaGaCu3 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1182227
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; BaGaCu3Se4; Ba-Cu-Ga-Se
OSTI Identifier:
1684362
DOI:
https://doi.org/10.17188/1684362

Citation Formats

The Materials Project. Materials Data on BaGaCu3Se4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684362.
The Materials Project. Materials Data on BaGaCu3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1684362
The Materials Project. 2019. "Materials Data on BaGaCu3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1684362. https://www.osti.gov/servlets/purl/1684362. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1684362,
title = {Materials Data on BaGaCu3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu3GaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.02 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.61 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.37 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeBaGaCu3 trigonal bipyramids.},
doi = {10.17188/1684362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}