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Title: Materials Data on CoRe2(MoS4)2 by Materials Project

Abstract

Re2Co(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.24 Å) and two longer (2.27 Å) Co–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2-more » site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoReMo2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226126
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; CoRe2(MoS4)2; Co-Mo-Re-S
OSTI Identifier:
1708247
DOI:
https://doi.org/10.17188/1708247

Citation Formats

The Materials Project. Materials Data on CoRe2(MoS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708247.
The Materials Project. Materials Data on CoRe2(MoS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708247
The Materials Project. 2020. "Materials Data on CoRe2(MoS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708247. https://www.osti.gov/servlets/purl/1708247. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1708247,
title = {Materials Data on CoRe2(MoS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2Co(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent CoS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.54 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.24 Å) and two longer (2.27 Å) Co–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing SCoReMo2 tetrahedra.},
doi = {10.17188/1708247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}