Materials Data on BaBiO3 by Materials Project

Abstract

BaBiO3 is (Cubic) Perovskite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.21 Å. Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–O bond lengths are 2.22 Å. O is bonded to four equivalent Ba and two equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.