Materials Data on BaBiO3 by Materials Project

Abstract

BaBiO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.16 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are four shorter (2.31 Å) and two longer (2.32 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. All Bi–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.