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Title: Materials Data on MgAu3 by Materials Project

Abstract

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.98 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the fifth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–3.00 Å. In themore » sixth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the seventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the eighth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the ninth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.97 Å. In the tenth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.98 Å. In the eleventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the twelfth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. There are twenty-four inequivalent Au sites. In the first Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the seventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the ninth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the tenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eleventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twelfth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the thirteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fourteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fifteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the sixteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventeenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the nineteenth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twentieth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the twenty-first Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twenty-second Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the twenty-third Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twenty-fourth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms.« less

Publication Date:
Other Number(s):
mp-570017
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; MgAu3; Au-Mg
OSTI Identifier:
1275416
DOI:
10.17188/1275416

Citation Formats

The Materials Project. Materials Data on MgAu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275416.
The Materials Project. Materials Data on MgAu3 by Materials Project. United States. doi:10.17188/1275416.
The Materials Project. 2020. "Materials Data on MgAu3 by Materials Project". United States. doi:10.17188/1275416. https://www.osti.gov/servlets/purl/1275416. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275416,
title = {Materials Data on MgAu3 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.98 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the fifth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–3.00 Å. In the sixth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the seventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the eighth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the ninth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.97 Å. In the tenth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.98 Å. In the eleventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the twelfth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. There are twenty-four inequivalent Au sites. In the first Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the seventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the ninth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the tenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eleventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twelfth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the thirteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fourteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fifteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the sixteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventeenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the nineteenth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twentieth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the twenty-first Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twenty-second Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the twenty-third Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twenty-fourth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms.},
doi = {10.17188/1275416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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