Ba4Cu3O12I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent I(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with eight equivalent O(2)Ba4CuI octahedra, corners with fourteen equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CuI octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuI octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one I(1) atom to form distorted OBa4CuI octahedra that share corners with eight equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CuI octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuI octahedra. The corner-sharing octahedral tilt angles range from 0-62°. I(1) is bonded to six equivalent O(2) atoms to form IO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted.
Ba4Cu3O12I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent I(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.89 Å. All Ba(1)-O(2) bond lengths are 2.89 Å. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent I(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(2) bond lengths are 2.17 Å. All Cu(1)-O(1) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form distorted OBa4Cu2 octahedra that share corners with eight equivalent O(2)Ba4CuI octahedra, corners with fourteen equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CuI octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuI octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one I(1) atom to form distorted OBa4CuI octahedra that share corners with eight equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CuI octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuI octahedra. The corner-sharing octahedral tilt angles range from 0-62°. The O(2)-I(1) bond length is 1.92 Å. I(1) is bonded to six equivalent O(2) atoms to form IO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted.