Materials Data on KHfO3 by Materials Project

Abstract

KHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. There are a spread of K–O bond distances ranging from 2.94–2.98 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Hf–O bond lengths are 2.09 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the second O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent K and two equivalent Hf atoms.