Ba4YCu(WO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Y(1)O6 octahedra, faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. Y(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form YO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with four 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 W sites. In the first W site, W(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Y(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second W site, W(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Y(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. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one W(1), and one Cu(1) atom to form distorted OBa4CuW octahedra that share corners with six equivalent O(1)Ba4CuW octahedra, corners with eight equivalent O(3)Ba4CuW octahedra, edges with four equivalent O(2)Ba4YW octahedra, and faces with four equivalent O(3)Ba4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Y(1), and one W(2) atom to form distorted OBa4YW octahedra that share corners with six equivalent O(2)Ba4YW octahedra, corners with eight equivalent O(3)Ba4CuW octahedra, edges with four equivalent O(1)Ba4CuW octahedra, and faces with four equivalent O(3)Ba4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one W(2), and one Cu(1) atom to form distorted OBa4CuW octahedra that share corners with two equivalent O(3)Ba4CuW octahedra, corners with four equivalent O(1)Ba4CuW octahedra, corners with four equivalent O(2)Ba4YW octahedra, edges with two equivalent O(3)Ba4CuW octahedra, faces with two equivalent O(1)Ba4CuW octahedra, faces with two equivalent O(2)Ba4YW octahedra, and faces with four equivalent O(3)Ba4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Y(1), and one W(1) atom.
Ba4YCu(WO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Y(1)O6 octahedra, faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, and faces with two equivalent Cu(1)O6 octahedra. Both Ba(1)-O(1) bond lengths are 3.00 Å. Both Ba(1)-O(2) bond lengths are 2.98 Å. All Ba(1)-O(3) bond lengths are 2.90 Å. All Ba(1)-O(4) bond lengths are 3.09 Å. Y(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form YO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with four equivalent W(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Y(1)-O(2) bond lengths are 2.25 Å. All Y(1)-O(4) bond lengths are 2.24 Å. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Y(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both W(1)-O(1) bond lengths are 1.94 Å. All W(1)-O(4) bond lengths are 1.98 Å. In the second W site, W(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent Y(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 W(2)-O(2) bond lengths are 2.00 Å. All W(2)-O(3) bond lengths are 1.95 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with four equivalent W(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Cu(1)-O(1) bond lengths are 2.31 Å. All Cu(1)-O(3) bond lengths are 2.27 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one W(1), and one Cu(1) atom to form distorted OBa4CuW octahedra that share corners with six equivalent O(1)Ba4CuW octahedra, corners with eight equivalent O(3)Ba4CuW octahedra, edges with four equivalent O(2)Ba4YW octahedra, and faces with four equivalent O(3)Ba4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Y(1), and one W(2) atom to form distorted OBa4YW octahedra that share corners with six equivalent O(2)Ba4YW octahedra, corners with eight equivalent O(3)Ba4CuW octahedra, edges with four equivalent O(1)Ba4CuW octahedra, and faces with four equivalent O(3)Ba4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one W(2), and one Cu(1) atom to form distorted OBa4CuW octahedra that share corners with two equivalent O(3)Ba4CuW octahedra, corners with four equivalent O(1)Ba4CuW octahedra, corners with four equivalent O(2)Ba4YW octahedra, edges with two equivalent O(3)Ba4CuW octahedra, faces with two equivalent O(1)Ba4CuW octahedra, faces with two equivalent O(2)Ba4YW octahedra, and faces with four equivalent O(3)Ba4CuW octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ba(1), one Y(1), and one W(1) atom.