Materials Data on Ba2NiTeO6 by Materials Project

Abstract

Ba2NiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two 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 TeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 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 NiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.06 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ni4+, and one Te4+ atom.