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Title: Materials Data on Cr2Cu(SeS)2 by Materials Project

Abstract

Cr2Cu(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.33 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cu–Se bond lengths are 2.35 Å. Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu tetrahedra. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1226392
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cr2Cu(SeS)2; Cr-Cu-S-Se
OSTI Identifier:
1745799
DOI:
https://doi.org/10.17188/1745799

Citation Formats

The Materials Project. Materials Data on Cr2Cu(SeS)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745799.
The Materials Project. Materials Data on Cr2Cu(SeS)2 by Materials Project. United States. doi:https://doi.org/10.17188/1745799
The Materials Project. 2020. "Materials Data on Cr2Cu(SeS)2 by Materials Project". United States. doi:https://doi.org/10.17188/1745799. https://www.osti.gov/servlets/purl/1745799. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1745799,
title = {Materials Data on Cr2Cu(SeS)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2Cu(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.33 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cu–Se bond lengths are 2.35 Å. Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu tetrahedra. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.},
doi = {10.17188/1745799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}