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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCuO3 by Materials Project

CuTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. Cu2+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Cu–O bond lengths are 2.72 Å. O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuO3 by Materials Project

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.

36 MATERIALS SCIENCE↗