Materials Data on BaGe3 by Materials Project

Abstract

BaGe3 crystallizes in the tetragonal I4/mmm 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 twelve Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.70 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.47 Å) and eight longer (3.51 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 four Ba and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ba and five Ge atoms. There are one shorter (2.53 Å) and two longer (2.88 Å) Ge–Ge bond lengths.