Materials Data on CaFe2BiO6 by Materials Project

Abstract

CaFe2BiO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.61–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.76 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Fe+2.50+, and two equivalent Bi5+ atoms.