U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1182227
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cu-Ga-Se; BaGaCu3Se4; crystal structure
- OSTI Identifier:
- 1684362
- DOI:
- https://doi.org/10.17188/1684362
Citation Formats
Materials Data on BaGaCu3Se4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1684362.
Materials Data on BaGaCu3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1684362
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 04:00:00 UTC 2019
@article{osti_1684362,
title = {Materials Data on BaGaCu3Se4 by 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}
}