Materials Data on CaBiO3 by Materials Project

Abstract

CaBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with eight equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are four shorter (2.32 Å) and two longer (2.48 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with eight equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. Bi is bonded to four O atoms to form distorted BiO4 trigonal pyramids that share corners with eight CaO6 octahedra and corners with two equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Bi–O bond distances ranging from 2.11–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded to two Ca and two equivalent Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to two Ca and one Bi atom. In the third O site, O is bonded in a trigonal planar geometry to two Ca and one Bi atom.