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 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.