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Title: Materials Data on Cr3In(CoS4)2 by Materials Project

Abstract

Cr3In(CoS4)2 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 CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are three shorter (2.27 Å) and one longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent CrS6 octahedra. All In–S bond lengths are 2.59 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 Co2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1226318
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; Cr3In(CoS4)2; Co-Cr-In-S
OSTI Identifier:
1698569
DOI:
https://doi.org/10.17188/1698569

Citation Formats

The Materials Project. Materials Data on Cr3In(CoS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698569.
The Materials Project. Materials Data on Cr3In(CoS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698569
The Materials Project. 2020. "Materials Data on Cr3In(CoS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698569. https://www.osti.gov/servlets/purl/1698569. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1698569,
title = {Materials Data on Cr3In(CoS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr3In(CoS4)2 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 CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are three shorter (2.27 Å) and one longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent CrS6 octahedra. All In–S bond lengths are 2.59 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 Co2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom.},
doi = {10.17188/1698569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}