Materials Data on HfBeO3 by Materials Project

Abstract

BeHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent HfO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.72 Å. Hf4+ is bonded to twelve equivalent O2- atoms to form HfO12 cuboctahedra that share corners with twelve equivalent HfO12 cuboctahedra, faces with six equivalent HfO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Hf–O bond lengths are 2.43 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Hf4+ atoms.