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Title: Materials Data on RuRhS4 by Materials Project

Abstract

RuRhS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ru–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with six SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.40 Å) and two longer (2.41 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ru5+, one Rh3+, and one S2- atom to form distorted SRu2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent RuS6 octahedra, and corners with fifteen SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. The S–S bond length is 2.27 Å. In the second S2- site, S2- is bonded to one Ru5+, two equivalent Rh3+,more » and one S2- atom to form distorted SRuRh2S tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. The S–S bond length is 2.27 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1219512
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; RuRhS4; Rh-Ru-S
OSTI Identifier:
1751559
DOI:
https://doi.org/10.17188/1751559

Citation Formats

The Materials Project. Materials Data on RuRhS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751559.
The Materials Project. Materials Data on RuRhS4 by Materials Project. United States. doi:https://doi.org/10.17188/1751559
The Materials Project. 2020. "Materials Data on RuRhS4 by Materials Project". United States. doi:https://doi.org/10.17188/1751559. https://www.osti.gov/servlets/purl/1751559. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751559,
title = {Materials Data on RuRhS4 by Materials Project},
author = {The Materials Project},
abstractNote = {RuRhS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ru–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with six SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.40 Å) and two longer (2.41 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ru5+, one Rh3+, and one S2- atom to form distorted SRu2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent RuS6 octahedra, and corners with fifteen SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°. The S–S bond length is 2.27 Å. In the second S2- site, S2- is bonded to one Ru5+, two equivalent Rh3+, and one S2- atom to form distorted SRuRh2S tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SRu2RhS tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. The S–S bond length is 2.27 Å.},
doi = {10.17188/1751559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}