Materials Data on Ba2TbBiO6 by Materials Project

Abstract

Ba2TbBiO6 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 2.79–3.41 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are four shorter (2.25 Å) and two longer (2.26 Å) Tb–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Bi–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Tb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Tb3+, and one Bi5+ atom.