Materials Data on Ba2BiSbO6 by Materials Project

Abstract

Ba2BiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.39 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. All Bi–O bond lengths are 2.34 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom.