Materials Data on Ba3Bi2TeO9 by Materials Project

Abstract

Ba3Bi2TeO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are three shorter (2.22 Å) and three longer (2.50 Å) Bi–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Te–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi3+ atoms.