Ba2WCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) 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 four equivalent W(1)O6 octahedra, and faces with four equivalent Cu(1)O6 octahedra. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 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. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent W(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 in a distorted linear geometry to four equivalent Ba(1), one W(1), and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one W(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-12°.
Ba2WCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) 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 four equivalent W(1)O6 octahedra, and faces with four equivalent Cu(1)O6 octahedra. All Ba(1)-O(2) bond lengths are 2.83 Å. All Ba(1)-O(1) bond lengths are 2.99 Å. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 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. Both W(1)-O(2) bond lengths are 1.95 Å. All W(1)-O(1) bond lengths are 1.97 Å. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent W(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 2.52 Å. All Cu(1)-O(1) bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one W(1), and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one W(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-12°.