Materials Data on Ba2TaBiO6 by Materials Project

Abstract

Ba2BiTaO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.