Materials Data on HfBO3 by Materials Project

Abstract

HfBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share corners with twelve equivalent HfO12 cuboctahedra, faces with six equivalent HfO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Hf–O bond lengths are 2.42 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 HfO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.71 Å. O is bonded to four equivalent Hf and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing OHf4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.