Materials Data on Mg13Au41 by Materials Project

Abstract

Mg13Au41 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner and face-sharing MgAu12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Mg–Au bond lengths. In the second Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the third Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded to twelve Au+0.63- atoms to form a mixture of corner, edge, and face-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. There are eight inequivalent Au+0.63- sites. In the first Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the second Au+0.63- site, Au+0.63- is bonded in a distorted square co-planar geometry to four Mg2+ atoms. In the third Au+0.63- site, Au+0.63- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the fourth Au+0.63- site, Au+0.63- is bonded to four Mg2+ atoms to form a mixture of distorted corner and edge-sharing AuMg4 cuboctahedra. In the fifth Au+0.63- site, Au+0.63- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms. In the sixth Au+0.63- site, Au+0.63- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms. In the seventh Au+0.63- site, Au+0.63- is bonded in a 12-coordinate geometry to three Mg2+ atoms. In the eighth Au+0.63- site, Au+0.63- is bonded in a distorted see-saw-like geometry to four Mg2+ atoms.