Materials Data on TiNbO4 by Materials Project

Abstract

TiNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ti–O bond lengths. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.