Materials Data on ThBO3 by Materials Project

Abstract

ThBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent O atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Th–O bond lengths are 2.60 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 ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.84 Å. O is bonded to four equivalent Th and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing OTh4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.