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Title: Materials Data on Ga40CuMo8 by Materials Project

Abstract

Mo8CuGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Cu and nine Ga atoms. The Mo–Cu bond length is 3.02 Å. There are a spread of Mo–Ga bond distances ranging from 2.59–2.70 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.70 Å. Cu is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Cu–Ga bond lengths are 2.75 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the fourth Ga site, Gamore » is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Cu, and five Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204344
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; Ga40CuMo8; Cu-Ga-Mo
OSTI Identifier:
1652817
DOI:
https://doi.org/10.17188/1652817

Citation Formats

The Materials Project. Materials Data on Ga40CuMo8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652817.
The Materials Project. Materials Data on Ga40CuMo8 by Materials Project. United States. doi:https://doi.org/10.17188/1652817
The Materials Project. 2020. "Materials Data on Ga40CuMo8 by Materials Project". United States. doi:https://doi.org/10.17188/1652817. https://www.osti.gov/servlets/purl/1652817. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652817,
title = {Materials Data on Ga40CuMo8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo8CuGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Cu and nine Ga atoms. The Mo–Cu bond length is 3.02 Å. There are a spread of Mo–Ga bond distances ranging from 2.59–2.70 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.70 Å. Cu is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Cu–Ga bond lengths are 2.75 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Cu, and five Ga atoms.},
doi = {10.17188/1652817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}