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

Abstract

CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 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 InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 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 distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22449
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; InCu(PSe3)2; Cu-In-P-Se
OSTI Identifier:
1197655
DOI:
10.17188/1197655

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on InCu(PSe3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197655.
Persson, Kristin, & Project, Materials. Materials Data on InCu(PSe3)2 by Materials Project. United States. doi:10.17188/1197655.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on InCu(PSe3)2 by Materials Project". United States. doi:10.17188/1197655. https://www.osti.gov/servlets/purl/1197655. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197655,
title = {Materials Data on InCu(PSe3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuInP2Se6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuInP2Se6 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 InSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. In1+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All In–Se bond lengths are 2.82 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 distorted trigonal non-coplanar geometry to one Cu1+, one In1+, and one P5+ atom.},
doi = {10.17188/1197655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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