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Title: Materials Data on CrGa by Materials Project

Abstract

CrGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Ga atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent GaCr12 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.79 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. Both Cr–Cr bond lengths are 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.48–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Cr atoms to form GaCr12 cuboctahedra that share faces with two equivalent CrCr6Ga6 cuboctahedra. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances rangingmore » from 2.60–3.00 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two equivalent Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1182452
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; CrGa; Cr-Ga
OSTI Identifier:
1688977
DOI:
https://doi.org/10.17188/1688977

Citation Formats

The Materials Project. Materials Data on CrGa by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688977.
The Materials Project. Materials Data on CrGa by Materials Project. United States. doi:https://doi.org/10.17188/1688977
The Materials Project. 2020. "Materials Data on CrGa by Materials Project". United States. doi:https://doi.org/10.17188/1688977. https://www.osti.gov/servlets/purl/1688977. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688977,
title = {Materials Data on CrGa by Materials Project},
author = {The Materials Project},
abstractNote = {CrGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Ga atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent GaCr12 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.79 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. Both Cr–Cr bond lengths are 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.48–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Cr atoms to form GaCr12 cuboctahedra that share faces with two equivalent CrCr6Ga6 cuboctahedra. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.00 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two equivalent Ga atoms.},
doi = {10.17188/1688977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}