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Title: Materials Data on CuAs2 by Materials Project

Abstract

CuAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent As+0.50- atoms to form CuAs6 octahedra that share corners with eight equivalent CuAs6 octahedra, corners with six equivalent AsCu3As tetrahedra, and edges with two equivalent CuAs6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.44 Å) and four longer (2.49 Å) Cu–As bond lengths. As+0.50- is bonded to three equivalent Cu1+ and one As+0.50- atom to form distorted AsCu3As tetrahedra that share corners with three equivalent CuAs6 octahedra, corners with thirteen equivalent AsCu3As tetrahedra, and an edgeedge with one AsCu3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The As–As bond length is 2.48 Å.

Publication Date:
Other Number(s):
mp-21859
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; CuAs2; As-Cu
OSTI Identifier:
1197203
DOI:
https://doi.org/10.17188/1197203

Citation Formats

The Materials Project. Materials Data on CuAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197203.
The Materials Project. Materials Data on CuAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1197203
The Materials Project. 2020. "Materials Data on CuAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1197203. https://www.osti.gov/servlets/purl/1197203. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1197203,
title = {Materials Data on CuAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent As+0.50- atoms to form CuAs6 octahedra that share corners with eight equivalent CuAs6 octahedra, corners with six equivalent AsCu3As tetrahedra, and edges with two equivalent CuAs6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.44 Å) and four longer (2.49 Å) Cu–As bond lengths. As+0.50- is bonded to three equivalent Cu1+ and one As+0.50- atom to form distorted AsCu3As tetrahedra that share corners with three equivalent CuAs6 octahedra, corners with thirteen equivalent AsCu3As tetrahedra, and an edgeedge with one AsCu3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The As–As bond length is 2.48 Å.},
doi = {10.17188/1197203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}