Materials Data on BaGeAu3 by Materials Project

Abstract

BaAu3Ge crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Au and five equivalent Ge atoms. There are a spread of Ba–Au bond distances ranging from 3.49–3.62 Å. There are one shorter (3.69 Å) and four longer (3.74 Å) Ba–Ge bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Ge atoms. Both Au–Ge bond lengths are 2.62 Å. In the second Au site, Au is bonded in a distorted single-bond geometry to four equivalent Ba and one Ge atom. The Au–Ge bond length is 2.59 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Ba and five Au atoms.