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Title: Materials Data on Mg6CuSb by Materials Project

Abstract

Mg6CuSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cu and two equivalent Sb atoms. There are one shorter (3.08 Å) and one longer (3.14 Å) Mg–Cu bond lengths. There are one shorter (3.11 Å) and one longer (3.12 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cu and two equivalent Sb atoms. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Sb bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.07 Å. Cu is bonded to ten Mg and two equivalent Sb atoms to form distorted CuMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Cu2 cuboctahedra, corners with six equivalent CuMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Sb2 cuboctahedra, and faces with two equivalent SbMg10Cu2more » cuboctahedra. Both Cu–Sb bond lengths are 3.25 Å. Sb is bonded to ten Mg and two equivalent Cu atoms to form distorted SbMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Cu2 cuboctahedra, edges with two equivalent CuMg10Sb2 cuboctahedra, faces with two equivalent CuMg10Sb2 cuboctahedra, and faces with two equivalent SbMg10Cu2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1022083
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; Mg6CuSb; Cu-Mg-Sb
OSTI Identifier:
1653061
DOI:
https://doi.org/10.17188/1653061

Citation Formats

The Materials Project. Materials Data on Mg6CuSb by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1653061.
The Materials Project. Materials Data on Mg6CuSb by Materials Project. United States. doi:https://doi.org/10.17188/1653061
The Materials Project. 2017. "Materials Data on Mg6CuSb by Materials Project". United States. doi:https://doi.org/10.17188/1653061. https://www.osti.gov/servlets/purl/1653061. Pub date:Fri Apr 14 00:00:00 EDT 2017
@article{osti_1653061,
title = {Materials Data on Mg6CuSb by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6CuSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cu and two equivalent Sb atoms. There are one shorter (3.08 Å) and one longer (3.14 Å) Mg–Cu bond lengths. There are one shorter (3.11 Å) and one longer (3.12 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cu and two equivalent Sb atoms. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Sb bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.07 Å. Cu is bonded to ten Mg and two equivalent Sb atoms to form distorted CuMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Cu2 cuboctahedra, corners with six equivalent CuMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Cu2 cuboctahedra, faces with two equivalent CuMg10Sb2 cuboctahedra, and faces with two equivalent SbMg10Cu2 cuboctahedra. Both Cu–Sb bond lengths are 3.25 Å. Sb is bonded to ten Mg and two equivalent Cu atoms to form distorted SbMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Cu2 cuboctahedra, edges with two equivalent CuMg10Sb2 cuboctahedra, faces with two equivalent CuMg10Sb2 cuboctahedra, and faces with two equivalent SbMg10Cu2 cuboctahedra.},
doi = {10.17188/1653061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}