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Title: Materials Data on BaCu3NiSe4 by Materials Project

Abstract

BaNiCu3Se4 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 NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.03 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.30 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.56 Å. Se2- is bonded to one Ba2+, one Ni2+, and three equivalent Cu+1.33+ atoms to form a mixture of distorted edge and corner-sharing SeBaCu3Ni trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1182239
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; BaCu3NiSe4; Ba-Cu-Ni-Se
OSTI Identifier:
1684282
DOI:
https://doi.org/10.17188/1684282

Citation Formats

The Materials Project. Materials Data on BaCu3NiSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684282.
The Materials Project. Materials Data on BaCu3NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1684282
The Materials Project. 2019. "Materials Data on BaCu3NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1684282. https://www.osti.gov/servlets/purl/1684282. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1684282,
title = {Materials Data on BaCu3NiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNiCu3Se4 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 NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.03 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.30 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.56 Å. Se2- is bonded to one Ba2+, one Ni2+, and three equivalent Cu+1.33+ atoms to form a mixture of distorted edge and corner-sharing SeBaCu3Ni trigonal bipyramids.},
doi = {10.17188/1684282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}