Materials Data on Ba4Ge20Au3 by Materials Project

Abstract

Ba4Au3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.63 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Ge atoms. All Ba–Au bond lengths are 3.89 Å. All Ba–Ge bond lengths are 3.69 Å. Au is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of corner and edge-sharing AuBa4Ge4 tetrahedra. All Au–Ge bond lengths are 2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to three Ba, one Au, and two equivalent Ge atoms.