Materials Data on BaSrBiSbO6 by Materials Project

Abstract

BaSrBiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.10 Å. Sr2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.83 Å) Sr–O bond lengths. 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 20–27°. There are three shorter (2.32 Å) and three longer (2.38 Å) Bi–O bond lengths. 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 20–27°. There are three shorter (2.03 Å) and three longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, one Bi3+, and one Sb5+ atom.