Materials Data on Ba4Bi3O11 by Materials Project

Abstract

Ba4Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.35 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.03–2.23 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.17–2.24 Å. In the third Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.07–2.27 Å. There are seven inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twelve OBa4Bi2 octahedra, edges with four equivalent OBa4Bi square pyramids, and faces with three OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with six OBa4Bi2 octahedra, corners with four equivalent OBa4Bi square pyramids, edges with two equivalent OBa4Bi2 octahedra, faces with four OBa4Bi2 octahedra, and faces with two equivalent OBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 3–63°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Bi atom. In the fifth O site, O is bonded to four equivalent Ba and one Bi atom to form distorted OBa4Bi square pyramids that share corners with six OBa4Bi2 octahedra, corners with five equivalent OBa4Bi square pyramids, edges with four equivalent OBa4Bi2 octahedra, and faces with three OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Bi atom. In the seventh O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with four equivalent OBa4Bi2 octahedra, corners with four equivalent OBa4Bi square pyramids, faces with six OBa4Bi2 octahedra, and faces with two equivalent OBa4Bi square pyramids. The corner-sharing octahedral tilt angles are 56°.