Materials Data on Ba5Bi3O11 by Materials Project

Abstract

Ba5Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.47 Å) and two longer (2.76 Å) Ba–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.13–2.21 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi4+ atom.