CaCu3(BiO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Bi(1)O6 octahedra. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Bi(1) atoms.
CaCu3(BiO3)4 crystallizes in the cubic Im-3 space group. Ca(1) is bonded to twelve equivalent O(1) atoms to form CaO12 cuboctahedra that share faces with eight equivalent Bi(1)O6 octahedra. All Ca(1)-O(1) bond lengths are 2.91 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.95 Å. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Bi(1)-O(1) bond lengths are 2.27 Å. O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Cu(1), and two equivalent Bi(1) atoms.