Materials Data on Ba2PrBiO6 by Materials Project
Ba2PrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are four shorter (2.35 Å) and two longer (2.36 Å) Pr–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are four shorter (2.14 Å) and two longer (2.15 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pr3+, and one Bi5+ atom.