Materials Data on Ba5Ge3 by Materials Project

Abstract

Ba5Ge3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Ge atoms to form a mixture of distorted edge, corner, and face-sharing BaGe5 trigonal bipyramids. There are a spread of Ba–Ge bond distances ranging from 3.44–3.70 Å. In the second Ba site, Ba is bonded to five Ge atoms to form a mixture of distorted edge, corner, and face-sharing BaGe5 square pyramids. There are four shorter (3.53 Å) and one longer (3.56 Å) Ba–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ba and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the second Ge site, Ge is bonded in a distorted q6 geometry to nine Ba atoms.