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Title: Materials Data on CuP2 by Materials Project

Abstract

CuP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four P1- atoms to form distorted CuP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra, corners with seven equivalent PCuP3 tetrahedra, corners with two equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.27–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Cu2+ and two equivalent P1- atoms to form distorted PCu3P2 trigonal bipyramids that share corners with two equivalent CuP4 tetrahedra, corners with five equivalent PCuP3 tetrahedra, corners with six equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one PCu3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Cu2+ and three P1- atoms to form distorted PCuP3 tetrahedra that share corners with two equivalent PCuP3 tetrahedra, corners with seven equivalent CuP4 tetrahedra, and corners with five equivalent PCu3P2 trigonal bipyramids. The P–P bond length is 2.21 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-927
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; CuP2; Cu-P
OSTI Identifier:
1313103
DOI:
10.17188/1313103

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313103.
Persson, Kristin, & Project, Materials. Materials Data on CuP2 by Materials Project. United States. doi:10.17188/1313103.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuP2 by Materials Project". United States. doi:10.17188/1313103. https://www.osti.gov/servlets/purl/1313103. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1313103,
title = {Materials Data on CuP2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four P1- atoms to form distorted CuP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra, corners with seven equivalent PCuP3 tetrahedra, corners with two equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.27–2.48 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Cu2+ and two equivalent P1- atoms to form distorted PCu3P2 trigonal bipyramids that share corners with two equivalent CuP4 tetrahedra, corners with five equivalent PCuP3 tetrahedra, corners with six equivalent PCu3P2 trigonal bipyramids, and an edgeedge with one PCu3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Cu2+ and three P1- atoms to form distorted PCuP3 tetrahedra that share corners with two equivalent PCuP3 tetrahedra, corners with seven equivalent CuP4 tetrahedra, and corners with five equivalent PCu3P2 trigonal bipyramids. The P–P bond length is 2.21 Å.},
doi = {10.17188/1313103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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