Materials Data on Ba3SrSb2O9 by Materials Project

Abstract

Ba3SrSb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. In the third 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 2.66–3.28 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Sr–O bond distances ranging from 2.40–2.49 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Sr–O bond distances ranging from 2.42–2.45 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Sb–O bond distances ranging from 1.96–2.17 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Sb–O bond distances ranging from 1.96–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms.