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Title: Materials Data on BaYCu3Se4 by Materials Project

Abstract

BaYCu3Se4 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 YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.01 Å. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.61 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 YSe4 tetrahedra. All Cu–Se bond lengths are 2.75 Å. Se2- is bonded to one Ba2+, one Y3+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeBaYCu3 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1182242
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; BaYCu3Se4; Ba-Cu-Se-Y
OSTI Identifier:
1676940
DOI:
https://doi.org/10.17188/1676940

Citation Formats

The Materials Project. Materials Data on BaYCu3Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676940.
The Materials Project. Materials Data on BaYCu3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1676940
The Materials Project. 2020. "Materials Data on BaYCu3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1676940. https://www.osti.gov/servlets/purl/1676940. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676940,
title = {Materials Data on BaYCu3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaYCu3Se4 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 YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.01 Å. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.61 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 YSe4 tetrahedra. All Cu–Se bond lengths are 2.75 Å. Se2- is bonded to one Ba2+, one Y3+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeBaYCu3 trigonal bipyramids.},
doi = {10.17188/1676940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}