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Title: Materials Data on CaCu3NiSe4 by Materials Project

Abstract

CaNiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.76 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.33 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Se2- is bonded to one Ca2+, one Ni2+, and three equivalent Cu+1.33+ atoms to form a mixture of distorted corner and edge-sharing SeCaCu3Ni trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1181967
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; CaCu3NiSe4; Ca-Cu-Ni-Se
OSTI Identifier:
1707569
DOI:
https://doi.org/10.17188/1707569

Citation Formats

The Materials Project. Materials Data on CaCu3NiSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707569.
The Materials Project. Materials Data on CaCu3NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1707569
The Materials Project. 2019. "Materials Data on CaCu3NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1707569. https://www.osti.gov/servlets/purl/1707569. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1707569,
title = {Materials Data on CaCu3NiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNiCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.76 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.33 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Se2- is bonded to one Ca2+, one Ni2+, and three equivalent Cu+1.33+ atoms to form a mixture of distorted corner and edge-sharing SeCaCu3Ni trigonal bipyramids.},
doi = {10.17188/1707569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}