Materials Data on Mn9Au31 by Materials Project

Abstract

Mn9Au31 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form a mixture of edge, face, and corner-sharing MnAu12 cuboctahedra. There are a spread of Mn–Au bond distances ranging from 2.84–2.90 Å. In the second Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form MnAu12 cuboctahedra that share corners with five equivalent MnAu12 cuboctahedra, edges with two equivalent AuMn4Au8 cuboctahedra, edges with six equivalent MnAu12 cuboctahedra, a faceface with one AuMn4Au8 cuboctahedra, and faces with four equivalent MnAu12 cuboctahedra. There are a spread of Mn–Au bond distances ranging from 2.81–2.93 Å. In the third Mn2+ site, Mn2+ is bonded to twelve Au+0.58- atoms to form a mixture of edge and face-sharing MnAu12 cuboctahedra. There are eight shorter (2.84 Å) and four longer (2.91 Å) Mn–Au bond lengths. There are nine inequivalent Au+0.58- sites. In the first Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the second Au+0.58- site, Au+0.58- is bonded in a distorted square co-planar geometry to four equivalent Mn2+ atoms. In the third Au+0.58- site, Au+0.58- is bonded to four equivalent Mn2+ and eight equivalent Au+0.58- atoms to form distorted AuMn4Au8 cuboctahedra that share corners with twelve AuMn3 cuboctahedra, edges with four equivalent AuMn4 cuboctahedra, edges with eight equivalent MnAu12 cuboctahedra, faces with two equivalent AuMn4Au8 cuboctahedra, and faces with four equivalent MnAu12 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the fourth Au+0.58- site, Au+0.58- is bonded to three Mn2+ atoms to form distorted AuMn3 cuboctahedra that share corners with nine AuMn4Au8 cuboctahedra and edges with three AuMn4 cuboctahedra. In the fifth Au+0.58- site, Au+0.58- is bonded to four Mn2+ atoms to form distorted AuMn4 cuboctahedra that share corners with twelve AuMn3 cuboctahedra and edges with four AuMn4Au8 cuboctahedra. In the sixth Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the seventh Au+0.58- site, Au+0.58- is bonded in a 12-coordinate geometry to three Mn2+ atoms. In the eighth Au+0.58- site, Au+0.58- is bonded to four Mn2+ atoms to form distorted AuMn4 cuboctahedra that share corners with ten AuMn4Au8 cuboctahedra and edges with five AuMn3 cuboctahedra. In the ninth Au+0.58- site, Au+0.58- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Mn2+ and two equivalent Au+0.58- atoms.