Materials Data on CaBiO3 by Materials Project

Abstract

CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 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 40–45°. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. 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 40–45°. There are a spread of Bi–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms.