Materials Data on Ba4Ga3Ge20 by Materials Project

Abstract

Ba4Ga3Ge20 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 12-coordinate geometry to four equivalent Ga and eight equivalent Ge atoms. All Ba–Ga bond lengths are 3.91 Å. All Ba–Ge bond lengths are 3.72 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.53 Å) and twelve longer (3.65 Å) Ba–Ge bond lengths. Ga is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing GaBa4Ge4 tetrahedra. All Ga–Ge bond lengths are 2.56 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. There are one shorter (2.50 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Ga, and three Ge atoms. The Ge–Ge bond length is 2.62 Å.