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Title: Materials Data on Mg5As by Materials Project

Abstract

Mg5As crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent As atoms to form distorted MgMg10As2 cuboctahedra that share corners with six equivalent MgMg10As2 cuboctahedra, edges with six equivalent MgMg11As cuboctahedra, and faces with five MgMg10As2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.20 Å. Both Mg–As bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to eleven Mg and one As atom to form distorted MgMg11As cuboctahedra that share corners with six equivalent MgMg11As cuboctahedra, edges with six equivalent MgMg10As2 cuboctahedra, and faces with five MgMg10As2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. The Mg–As bond length is 3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent As atoms. Both Mg–As bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and two equivalent As atoms. Both Mg–As bond lengths are 2.99 Å. In the fifth Mg site, Mg is bonded inmore » a 12-coordinate geometry to five Mg and two equivalent As atoms. Both Mg–As bond lengths are 3.02 Å. As is bonded in a 12-coordinate geometry to nine Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-973307
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; Mg5As; As-Mg
OSTI Identifier:
1314071
DOI:
https://doi.org/10.17188/1314071

Citation Formats

The Materials Project. Materials Data on Mg5As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314071.
The Materials Project. Materials Data on Mg5As by Materials Project. United States. doi:https://doi.org/10.17188/1314071
The Materials Project. 2020. "Materials Data on Mg5As by Materials Project". United States. doi:https://doi.org/10.17188/1314071. https://www.osti.gov/servlets/purl/1314071. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1314071,
title = {Materials Data on Mg5As by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5As crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent As atoms to form distorted MgMg10As2 cuboctahedra that share corners with six equivalent MgMg10As2 cuboctahedra, edges with six equivalent MgMg11As cuboctahedra, and faces with five MgMg10As2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.20 Å. Both Mg–As bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to eleven Mg and one As atom to form distorted MgMg11As cuboctahedra that share corners with six equivalent MgMg11As cuboctahedra, edges with six equivalent MgMg10As2 cuboctahedra, and faces with five MgMg10As2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. The Mg–As bond length is 3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent As atoms. Both Mg–As bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and two equivalent As atoms. Both Mg–As bond lengths are 2.99 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent As atoms. Both Mg–As bond lengths are 3.02 Å. As is bonded in a 12-coordinate geometry to nine Mg atoms.},
doi = {10.17188/1314071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}