Materials Data on Ta2CoO6 by Materials Project

Abstract

CoTa2O6 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 CoO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.12 Å) and four longer (2.14 Å) Co–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 Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom.