Materials Data on Ba2InRuO6 by Materials Project

Abstract

Ba2RuInO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent InO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.85–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four RuO6 octahedra, and faces with four InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.03 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.98–3.09 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.97 Å) and three longer (2.03 Å) Ru–O bond lengths. In the second Ru5+ site, Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Ru–O bond lengths are 1.98 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.13 Å) and three longer (2.21 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All In–O bond lengths are 2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one In3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one In3+ atom.