Materials Data on Ba8Bi10O27 by Materials Project

Abstract

Ba8Bi10O27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.96–3.35 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent BiO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.26 Å. There are four inequivalent Bi+3.80+ sites. In the first Bi+3.80+ site, Bi+3.80+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight BiO6 octahedra. There are six shorter (2.87 Å) and six longer (3.01 Å) Bi–O bond lengths. In the second Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–13°. All Bi–O bond lengths are 2.24 Å. In the third Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.80+ site, Bi+3.80+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–O bond lengths are 2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.80+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Bi+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and three Bi+3.80+ atoms.