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Title: Materials Data on CuAsSe2 by Materials Project

Abstract

CuAsSe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.58 Å) Cu–Se bond lengths. As3+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.59 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one As3+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+ and three equivalent As3+ atoms to form corner-sharing SeCuAs3 tetrahedra.

Publication Date:
Other Number(s):
mp-29643
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; CuAsSe2; As-Cu-Se
OSTI Identifier:
1204130
DOI:
https://doi.org/10.17188/1204130

Citation Formats

The Materials Project. Materials Data on CuAsSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204130.
The Materials Project. Materials Data on CuAsSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1204130
The Materials Project. 2020. "Materials Data on CuAsSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1204130. https://www.osti.gov/servlets/purl/1204130. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204130,
title = {Materials Data on CuAsSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAsSe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.58 Å) Cu–Se bond lengths. As3+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.59 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one As3+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+ and three equivalent As3+ atoms to form corner-sharing SeCuAs3 tetrahedra.},
doi = {10.17188/1204130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}