Ba4Cu3SeO12 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 Se(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 Se(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. Se(1) is bonded to six equivalent O(2) atoms to form SeO6 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. 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)Ba4CuSe octahedra, corners with fourteen equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CuSe octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Se(1) atom to form distorted OBa4CuSe octahedra that share corners with eight equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CuSe octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°.
Ba4Cu3SeO12 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 Se(1)O6 octahedra, and faces with six equivalent Cu(1)O6 octahedra. All Ba(1)-O(1) bond lengths are 2.86 Å. All Ba(1)-O(2) bond lengths are 2.86 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 Se(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 2.18 Å. All Cu(1)-O(1) bond lengths are 2.02 Å. Se(1) is bonded to six equivalent O(2) atoms to form SeO6 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. All Se(1)-O(2) bond lengths are 1.86 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)Ba4CuSe octahedra, corners with fourteen equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(2)Ba4CuSe octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Cu(1), and one Se(1) atom to form distorted OBa4CuSe octahedra that share corners with eight equivalent O(1)Ba4Cu2 octahedra, corners with fourteen equivalent O(2)Ba4CuSe octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, faces with four equivalent O(1)Ba4Cu2 octahedra, and faces with four equivalent O(2)Ba4CuSe octahedra. The corner-sharing octahedral tilt angles range from 0-63°.