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Title: Materials Data on MgCuSb by Materials Project

Abstract

MgCuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form distorted MgSb6 octahedra that share corners with six equivalent MgSb6 octahedra, corners with twelve equivalent CuSb4 tetrahedra, edges with twelve equivalent MgSb6 octahedra, and faces with four equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 3.12 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent MgSb6 octahedra, corners with twelve equivalent CuSb4 tetrahedra, and faces with four equivalent MgSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mg2+ and four equivalent Cu1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3522
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; MgCuSb; Cu-Mg-Sb
OSTI Identifier:
1206961
DOI:
10.17188/1206961

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgCuSb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206961.
Persson, Kristin, & Project, Materials. Materials Data on MgCuSb by Materials Project. United States. doi:10.17188/1206961.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgCuSb by Materials Project". United States. doi:10.17188/1206961. https://www.osti.gov/servlets/purl/1206961. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206961,
title = {Materials Data on MgCuSb by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgCuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form distorted MgSb6 octahedra that share corners with six equivalent MgSb6 octahedra, corners with twelve equivalent CuSb4 tetrahedra, edges with twelve equivalent MgSb6 octahedra, and faces with four equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 3.12 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent MgSb6 octahedra, corners with twelve equivalent CuSb4 tetrahedra, and faces with four equivalent MgSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mg2+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1206961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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