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Title: Materials Data on CrCuSe2 by Materials Project

Abstract

CuCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with nine equivalent CuSe4 tetrahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one CuSe4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.63 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with nine equivalent CrSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.34 Å) and three longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-568587
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; CrCuSe2; Cr-Cu-Se
OSTI Identifier:
1274529
DOI:
10.17188/1274529

Citation Formats

The Materials Project. Materials Data on CrCuSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274529.
The Materials Project. Materials Data on CrCuSe2 by Materials Project. United States. doi:10.17188/1274529.
The Materials Project. 2020. "Materials Data on CrCuSe2 by Materials Project". United States. doi:10.17188/1274529. https://www.osti.gov/servlets/purl/1274529. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274529,
title = {Materials Data on CrCuSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with nine equivalent CuSe4 tetrahedra, edges with six equivalent CrSe6 octahedra, and a faceface with one CuSe4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.63 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with nine equivalent CrSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and a faceface with one CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.34 Å) and three longer (2.49 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms.},
doi = {10.17188/1274529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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