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Title: Materials Data on Cr3Cu2SbS8 by Materials Project

Abstract

Cr3Cu2SbS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.41 Å) and two longer (2.43 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SbS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. Sb5+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Sb–S bond lengths are 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sb5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1226326
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; Cr3Cu2SbS8; Cr-Cu-S-Sb
OSTI Identifier:
1705953
DOI:
https://doi.org/10.17188/1705953

Citation Formats

The Materials Project. Materials Data on Cr3Cu2SbS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705953.
The Materials Project. Materials Data on Cr3Cu2SbS8 by Materials Project. United States. doi:https://doi.org/10.17188/1705953
The Materials Project. 2020. "Materials Data on Cr3Cu2SbS8 by Materials Project". United States. doi:https://doi.org/10.17188/1705953. https://www.osti.gov/servlets/purl/1705953. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705953,
title = {Materials Data on Cr3Cu2SbS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3Cu2SbS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.41 Å) and two longer (2.43 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SbS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. Sb5+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Sb–S bond lengths are 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one Sb5+ atom.},
doi = {10.17188/1705953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}