DOI: 10.17188/1699326
title: Materials Data on BaSr3Lu2(BiO6)2 by Materials Project

description: BaSr3Lu2(BiO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.31 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are two shorter (2.18 Å) and four longer (2.20 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Lu–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Sr2+, one Lu3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Lu3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+, one Lu3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.