Materials Data on Ba3GeO by Materials Project

Abstract

Ba3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent O atoms. There are one shorter (3.34 Å) and one longer (3.49 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent O atoms. There are a spread of Ba–Ge bond distances ranging from 3.35–3.83 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Ba–O bond lengths. Ge is bonded in a 8-coordinate geometry to eight Ba atoms. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.