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Title: Materials Data on Ga(MoS2)4 by Materials Project

Abstract

GaMo4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.64 Å) Mo–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with nine equivalent MoS6 octahedra and corners with three equivalent MoS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are one shorter (2.31 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the second S2-more » site, S2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-2885
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; Ga(MoS2)4; Ga-Mo-S
OSTI Identifier:
1202932
DOI:
https://doi.org/10.17188/1202932

Citation Formats

The Materials Project. Materials Data on Ga(MoS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202932.
The Materials Project. Materials Data on Ga(MoS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1202932
The Materials Project. 2020. "Materials Data on Ga(MoS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1202932. https://www.osti.gov/servlets/purl/1202932. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202932,
title = {Materials Data on Ga(MoS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaMo4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.62 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.64 Å) Mo–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with nine equivalent MoS6 octahedra and corners with three equivalent MoS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are one shorter (2.31 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.25+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.},
doi = {10.17188/1202932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}