Materials Data on MnAu3 by Materials Project

Abstract

Au3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn3+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. All Mn–Au bond lengths are 2.69 Å. There are five inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Mn3+ and three equivalent Au1- atoms. All Au–Au bond lengths are 2.94 Å. In the second Au1- site, Au1- is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. All Au–Au bond lengths are 3.05 Å. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Mn3+ and three equivalent Au1- atoms. All Au–Mn bond lengths are 2.69 Å. All Au–Au bond lengths are 2.94 Å. In the fourth Au1- site, Au1- is bonded to sixteen Au1- atoms to form a mixture of edge, corner, and face-sharing AuAu16 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.94–6.10 Å. In the fifth Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Mn3+ and three equivalent Au1- atoms. All Au–Mn bond lengths are 2.69 Å.