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Title: Materials Data on CuBi(PSe3)2 by Materials Project

Abstract

CuBi(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent BiSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. Bi1+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All Bi–Se bond lengths are 2.99 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-569715
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; CuBi(PSe3)2; Bi-Cu-P-Se
OSTI Identifier:
1275230
DOI:
10.17188/1275230

Citation Formats

The Materials Project. Materials Data on CuBi(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275230.
The Materials Project. Materials Data on CuBi(PSe3)2 by Materials Project. United States. doi:10.17188/1275230.
The Materials Project. 2020. "Materials Data on CuBi(PSe3)2 by Materials Project". United States. doi:10.17188/1275230. https://www.osti.gov/servlets/purl/1275230. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1275230,
title = {Materials Data on CuBi(PSe3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuBi(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent BiSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. Bi1+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All Bi–Se bond lengths are 2.99 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.},
doi = {10.17188/1275230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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