Ba3Sc3In(CuO4)3 crystallizes in the orthorhombic I222 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sc(1)O6 octahedra, faces with two equivalent Sc(2)O6 octahedra, faces with two equivalent Sc(3)O6 octahedra, and faces with two equivalent In(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cu(1), one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Sc site, Sc(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are three inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. In the second Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(5) atoms. In the third Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), one O(3), one O(4), one O(5), and one O(6) atom. In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form InO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(3), one Cu(1), one Cu(2), and one In(1) atom. In the second O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(2), and one In(1) atom. In the third O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(1), and one Sc(3) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(1), one Cu(1), and one In(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(2), one Sc(3), and one Cu(1) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(1), one Sc(2), one Cu(1), and one Cu(3) atom.
Ba3Sc3In(CuO4)3 crystallizes in the orthorhombic I222 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Sc(1)O6 octahedra, faces with two equivalent Sc(2)O6 octahedra, faces with two equivalent Sc(3)O6 octahedra, and faces with two equivalent In(1)O6 octahedra. Both Ba(1)-O(3) bond lengths are 3.21 Å. Both Ba(1)-O(4) bond lengths are 3.17 Å. There are two shorter (3.05 Å) and two longer (3.07 Å) Ba(1)-O(1) bond lengths. There are two shorter (3.05 Å) and two longer (3.06 Å) Ba(1)-O(2) bond lengths. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cu(1), one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. The Ba(2)-Cu(1) bond length is 2.98 Å. The Ba(2)-O(3) bond length is 2.73 Å. The Ba(2)-O(4) bond length is 2.70 Å. The Ba(2)-O(5) bond length is 2.92 Å. The Ba(2)-O(6) bond length is 2.96 Å. There is one shorter (2.99 Å) and one longer (3.05 Å) Ba(2)-O(1) bond length. There is one shorter (3.03 Å) and one longer (3.04 Å) Ba(2)-O(2) bond length. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. Both Sc(1)-O(2) bond lengths are 2.06 Å. Both Sc(1)-O(3) bond lengths are 2.11 Å. Both Sc(1)-O(5) bond lengths are 2.24 Å. In the second Sc site, Sc(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-15°. Both Sc(2)-O(1) bond lengths are 2.02 Å. Both Sc(2)-O(4) bond lengths are 2.16 Å. Both Sc(2)-O(5) bond lengths are 2.21 Å. In the third Sc site, Sc(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. Both Sc(3)-O(2) bond lengths are 2.05 Å. Both Sc(3)-O(4) bond lengths are 2.14 Å. Both Sc(3)-O(6) bond lengths are 2.24 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(6) atoms. All Cu(2)-O(6) bond lengths are 1.98 Å. In the second Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to four equivalent O(5) atoms. All Cu(3)-O(5) bond lengths are 1.98 Å. In the third Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2), one O(3), one O(4), one O(5), and one O(6) atom. The Cu(1)-O(3) bond length is 2.03 Å. The Cu(1)-O(4) bond length is 2.01 Å. The Cu(1)-O(5) bond length is 1.98 Å. The Cu(1)-O(6) bond length is 1.96 Å. In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form InO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra, corners with two equivalent Sc(2)O6 octahedra, corners with two equivalent Sc(3)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-16°. Both In(1)-O(1) bond lengths are 2.14 Å. Both In(1)-O(3) bond lengths are 2.19 Å. Both In(1)-O(6) bond lengths are 2.25 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(3), one Cu(1), one Cu(2), and one In(1) atom. In the second O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(2), and one In(1) atom. In the third O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Sc(1), and one Sc(3) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(1), one Cu(1), and one In(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Sc(2), one Sc(3), and one Cu(1) atom. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), one Sc(1), one Sc(2), one Cu(1), and one Cu(3) atom.