CaCu3Ti4O12 crystallizes in the cubic Im-3m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Cu(1)O12 cuboctahedra, faces with six equivalent Cu(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with six equivalent Cu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Cu(1) is bonded to twelve equivalent O(1) atoms to form distorted CuO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Cu(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Cu(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. O(1) is bonded in a distorted linear geometry to one Ca(1), two equivalent Ti(1), and three equivalent Cu(1) atoms.
CaCu3Ti4O12 crystallizes in the cubic Im-3m space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Cu(1)O12 cuboctahedra, faces with six equivalent Cu(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.70 Å. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with six equivalent Cu(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti(1)-O(1) bond lengths are 1.93 Å. Cu(1) is bonded to twelve equivalent O(1) atoms to form distorted CuO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Cu(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Cu(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. There are eight shorter (2.73 Å) and four longer (2.77 Å) Cu(1)-O(1) bond lengths. O(1) is bonded in a distorted linear geometry to one Ca(1), two equivalent Ti(1), and three equivalent Cu(1) atoms.