Materials Data on Zn89(Cr2Au5)2 by Materials Project

Abstract

Zn89(Cr2Au5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded to twelve Zn atoms to form CrZn12 cuboctahedra that share corners with three equivalent CrZn12 cuboctahedra, edges with three equivalent ZnZn10Cr2 cuboctahedra, and faces with three equivalent ZnZn10Cr2 cuboctahedra. There are a spread of Cr–Zn bond distances ranging from 2.51–2.65 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.61–2.92 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.53–3.13 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Au and nine Zn atoms. There are three shorter (2.69 Å) and six longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Au and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.95 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three equivalent Au and four Zn atoms. There are three shorter (2.72 Å) and one longer (3.05 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a distorted tetrahedral geometry to four equivalent Zn atoms. All Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to eleven Zn atoms. There are three shorter (2.67 Å) and six longer (2.86 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a distorted bent 150 degrees geometry to two Au and five Zn atoms. Both Zn–Zn bond lengths are 2.75 Å. In the seventh Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.96 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Cr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.88 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Au and ten Zn atoms. Both Zn–Zn bond lengths are 2.91 Å. In the tenth Zn site, Zn is bonded to two equivalent Cr and ten Zn atoms to form ZnZn10Cr2 cuboctahedra that share edges with two equivalent CrZn12 cuboctahedra, faces with two equivalent CrZn12 cuboctahedra, and faces with five equivalent ZnZn10Cr2 cuboctahedra. There are two shorter (2.73 Å) and eight longer (2.75 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and five Zn atoms. In the twelfth Zn site, Zn is bonded in a distorted single-bond geometry to one Cr, one Au, and four Zn atoms.