DOI: 10.17188/1707365
title: Materials Data on Ba3NiIrRuO9 by Materials Project

description: Ba3RuIrNiO9 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 IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–2.95 Å. In the second 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 NiO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (2.91 Å) and six longer (2.94 Å) Ba–O bond lengths. In the third 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 two NiO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–2.93 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.94 Å) and three longer (2.05 Å) Ru–O bond length. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.96 Å) and three longer (2.03 Å) Ir–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir5+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Ni2+ atom.