Materials Data on Ba3CaSb2O9 by Materials Project

Abstract

Ba3CaSb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c 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 2.72–3.13 Å. In the second 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 2.85–3.38 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CaO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ca2+, and one Sb5+ atom.