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Title: Materials Data on VGaMo3S8 by Materials Project

Abstract

VMo3GaS8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. Mo+3.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent VS6 octahedra and corners with nine equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are three shorter (2.30 Å) and one longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.33+ 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 one V3+, two equivalent Mo+3.33+, and one Ga3+ atom to form amore » mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one V3+ and two equivalent Mo+3.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1216339
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; VGaMo3S8; Ga-Mo-S-V
OSTI Identifier:
1654390
DOI:
https://doi.org/10.17188/1654390

Citation Formats

The Materials Project. Materials Data on VGaMo3S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654390.
The Materials Project. Materials Data on VGaMo3S8 by Materials Project. United States. doi:https://doi.org/10.17188/1654390
The Materials Project. 2020. "Materials Data on VGaMo3S8 by Materials Project". United States. doi:https://doi.org/10.17188/1654390. https://www.osti.gov/servlets/purl/1654390. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1654390,
title = {Materials Data on VGaMo3S8 by Materials Project},
author = {The Materials Project},
abstractNote = {VMo3GaS8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. Mo+3.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent VS6 octahedra and corners with nine equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are three shorter (2.30 Å) and one longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.33+ 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 one V3+, two equivalent Mo+3.33+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one V3+ and two equivalent Mo+3.33+ atoms.},
doi = {10.17188/1654390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}