Ba3Cu3Sc4O12 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one Cu(1), four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent Sc(1)O6 octahedra. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), one Cu(1), and one Cu(2) atom.
Ba3Cu3Sc4O12 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 13-coordinate geometry to one Cu(1), four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. The Ba(1)-Cu(1) bond length is 2.95 Å. There are two shorter (2.70 Å) and two longer (3.35 Å) Ba(1)-O(1) bond lengths. All Ba(1)-O(2) bond lengths are 3.01 Å. There are two shorter (2.91 Å) and two longer (3.37 Å) Ba(1)-O(3) bond lengths. In the second Ba site, Ba(2) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(2)O12 cuboctahedra and faces with eight equivalent Sc(1)O6 octahedra. All Ba(2)-O(1) bond lengths are 3.16 Å. All Ba(2)-O(2) bond lengths are 3.03 Å. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. Both Sc(1)-O(1) bond lengths are 2.13 Å. Both Sc(1)-O(2) bond lengths are 2.06 Å. Both Sc(1)-O(3) bond lengths are 2.22 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. All Cu(2)-O(3) bond lengths are 1.98 Å. In the second Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent O(1), and two equivalent O(3) atoms. Both Cu(1)-O(1) bond lengths are 2.03 Å. Both Cu(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), two equivalent Sc(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Sc(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Sc(1), one Cu(1), and one Cu(2) atom.