Materials Data on MgAu3 by Materials Project

Abstract

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three 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 2.90–2.95 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 2.91–2.96 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 2.90–2.95 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. 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 in a 12-coordinate geometry to four Mg atoms. 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 in a distorted see-saw-like geometry to four Mg atoms. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Mg atoms.