Materials Data on TiCuO3 by Materials Project

Abstract

CuTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.01 Å) Ti–O bond length. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.