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Title: Materials Data on CoRhS4 by Materials Project

Abstract

RhCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Rh–S bond distances ranging from 2.38–2.41 Å. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.32 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rh4+, one Co4+, and one S2- atom to form distorted SCoRh2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°. The S–S bond length is 2.17 Å. In the second S2- site, S2- is bonded to one Rh4+, two equivalent Co4+, and onemore » S2- atom to form distorted SCo2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1226106
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; CoRhS4; Co-Rh-S
OSTI Identifier:
1718388
DOI:
https://doi.org/10.17188/1718388

Citation Formats

The Materials Project. Materials Data on CoRhS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718388.
The Materials Project. Materials Data on CoRhS4 by Materials Project. United States. doi:https://doi.org/10.17188/1718388
The Materials Project. 2020. "Materials Data on CoRhS4 by Materials Project". United States. doi:https://doi.org/10.17188/1718388. https://www.osti.gov/servlets/purl/1718388. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1718388,
title = {Materials Data on CoRhS4 by Materials Project},
author = {The Materials Project},
abstractNote = {RhCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Rh–S bond distances ranging from 2.38–2.41 Å. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.32 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rh4+, one Co4+, and one S2- atom to form distorted SCoRh2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°. The S–S bond length is 2.17 Å. In the second S2- site, S2- is bonded to one Rh4+, two equivalent Co4+, and one S2- atom to form distorted SCo2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.},
doi = {10.17188/1718388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}