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Title: Materials Data on Ga(MoSe2)4 by Materials Project

Abstract

Ga(MoSe2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.76 Å) Mo–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent MoSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeGaMo3 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5584
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; Ga(MoSe2)4; Ga-Mo-Se
OSTI Identifier:
1270321
DOI:
10.17188/1270321

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ga(MoSe2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270321.
Persson, Kristin, & Project, Materials. Materials Data on Ga(MoSe2)4 by Materials Project. United States. doi:10.17188/1270321.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ga(MoSe2)4 by Materials Project". United States. doi:10.17188/1270321. https://www.osti.gov/servlets/purl/1270321. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270321,
title = {Materials Data on Ga(MoSe2)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ga(MoSe2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.76 Å) Mo–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent MoSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeGaMo3 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.},
doi = {10.17188/1270321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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