Materials Data on Ba2TaBiO6 by Materials Project

Abstract

Ba2BiTaO6 is Krennerite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Ta–O bond lengths are 2.01 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Bi–O bond lengths are 2.36 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Ta5+, and one Bi3+ atom.