Materials Data on Ba2NiRuO6 by Materials Project
Ba2RuNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm 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 equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.82–3.15 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 equivalent BaO12 cuboctahedra, faces with two equivalent NiO6 octahedra, and faces with six equivalent RuO6 octahedra. There are eight shorter (2.90 Å) and four longer (2.91 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 equivalent BaO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six equivalent NiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.98 Å. Ru6+ 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 RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is three shorter (1.90 Å) and three longer (2.04 Å) Ru–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ni–O bond distances ranging from 1.99–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ru6+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ru6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ni2+ atoms.