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

Abstract

CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683998
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:
1283841
DOI:
10.17188/1283841

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuBi(PSe3)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1283841.
Persson, Kristin, & Project, Materials. Materials Data on CuBi(PSe3)2 by Materials Project. United States. doi:10.17188/1283841.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CuBi(PSe3)2 by Materials Project". United States. doi:10.17188/1283841. https://www.osti.gov/servlets/purl/1283841. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1283841,
title = {Materials Data on CuBi(PSe3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.},
doi = {10.17188/1283841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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