Materials Data on Ba4Sr2Lu3(BiO6)3 by Materials Project

Abstract

Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.39 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. There are three 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 17–27°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. 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 17–21°. There are a spread of Lu–O bond distances ranging from 2.18–2.20 Å. In the third 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 14–25°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. There are three 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 16–25°. 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 18–27°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the third 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 14–21°. There are one shorter (2.13 Å) and five longer (2.14 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Lu3+, and one Bi5+ atom.