Materials Data on Ba10Al3Ge7 by Materials Project

Abstract

Ba10Al3Ge7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five Ge atoms. Both Ba–Al bond lengths are 3.58 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. In the second Ba site, Ba is bonded to six equivalent Ge atoms to form distorted edge-sharing BaGe6 octahedra. All Ba–Ge bond lengths are 3.61 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Ge atoms. All Ba–Al bond lengths are 3.65 Å. All Ba–Ge bond lengths are 3.76 Å. Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are two shorter (2.53 Å) and one longer (2.66 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to eight Ba and one Al atom. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.