Materials Data on Ba2ZrO6 by Materials Project

Abstract

Ba2ZrO6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with four equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Zr atom. In the second O site, O is bonded in a linear geometry to four equivalent Ba and two equivalent Zr atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.