Materials Data on TiMnO4 by Materials Project

Abstract

TiMnO4 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. 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 Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Mn4+ atom.