Materials Data on Ba2YbBiO6 by Materials Project

Abstract

Ba2YbBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 2.66–3.21 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Yb–O bond distances ranging from 2.28–2.34 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Yb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Yb3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Yb3+, and one Bi5+ atom.