Materials Data on CaBO3 by Materials Project

Abstract

CaBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Ca–O bond lengths are 2.46 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.74 Å. O is bonded to four equivalent Ca and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing OCa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.