Materials Data on Ba6HfO8 by Materials Project

Abstract

Ba6HfO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.72 Å) and four longer (2.78 Å) Ba–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Hf–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.