Materials Data on CaTi4(CuO4)3 by Materials Project

CaCu3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.70 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. 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 four equivalent CaO12 cuboctahedra, corners with eight equivalent CuO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.73 Å) and four longer (2.77 Å) Cu–O bond lengths. O2- is bonded in a distorted linear geometry to one Ca2+, two equivalent Ti4+, and three equivalent Cu2+ atoms.