Materials Data on HfThO3 by Materials Project

Abstract

ThHfO3 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 HfO6 octahedra. All Th–O bond lengths are 2.91 Å. Hf is bonded to six equivalent O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Th and two equivalent Hf atoms.