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Title: Materials Data on MgCuAs by Materials Project

Abstract

MgCuAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mg2+ is bonded to five equivalent As3- atoms to form MgAs5 square pyramids that share corners with four equivalent MgAs5 square pyramids, corners with twelve equivalent CuAs4 tetrahedra, edges with eight equivalent MgAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are one shorter (2.68 Å) and four longer (2.86 Å) Mg–As bond lengths. Cu1+ is bonded to four equivalent As3- atoms to form CuAs4 tetrahedra that share corners with twelve equivalent MgAs5 square pyramids, corners with four equivalent CuAs4 tetrahedra, edges with four equivalent MgAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. All Cu–As bond lengths are 2.57 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four equivalent Cu1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4083
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; MgCuAs; As-Cu-Mg
OSTI Identifier:
1207833
DOI:
10.17188/1207833

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgCuAs by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207833.
Persson, Kristin, & Project, Materials. Materials Data on MgCuAs by Materials Project. United States. doi:10.17188/1207833.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgCuAs by Materials Project". United States. doi:10.17188/1207833. https://www.osti.gov/servlets/purl/1207833. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207833,
title = {Materials Data on MgCuAs by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgCuAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mg2+ is bonded to five equivalent As3- atoms to form MgAs5 square pyramids that share corners with four equivalent MgAs5 square pyramids, corners with twelve equivalent CuAs4 tetrahedra, edges with eight equivalent MgAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. There are one shorter (2.68 Å) and four longer (2.86 Å) Mg–As bond lengths. Cu1+ is bonded to four equivalent As3- atoms to form CuAs4 tetrahedra that share corners with twelve equivalent MgAs5 square pyramids, corners with four equivalent CuAs4 tetrahedra, edges with four equivalent MgAs5 square pyramids, and edges with four equivalent CuAs4 tetrahedra. All Cu–As bond lengths are 2.57 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1207833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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