Materials Data on Ta2NiO6 by Materials Project

Abstract

NiTa2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.10 Å) and four longer (2.11 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ni2+ atom.