Materials Data on Cd3InAu12 by Materials Project

Abstract

Au12Cd3In is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to two equivalent Cd2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing AuCd2In2 cuboctahedra. Both Au–Cd bond lengths are 2.99 Å. Both Au–In bond lengths are 2.98 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Au–Cd bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted square co-planar geometry to three Cd2+ and one In3+ atom. All Au–Cd bond lengths are 2.98 Å. The Au–In bond length is 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra. In the second Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, faces with three equivalent InAu12 cuboctahedra, and faces with five CdAu12 cuboctahedra. In3+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra.