Materials Data on Ba4La2SbRuO12 by Materials Project

Abstract

Ba4La2RuSbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 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 2.83–3.34 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of La–O bond distances ranging from 2.36–2.38 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. All Ru–O bond lengths are 1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom.