Ba6Nd3TiCu6(MoO12)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(6), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra,  a faceface with one Cu(1)O5 square pyramid,  a faceface with one Cu(3)O5 square pyramid, and faces with two equivalent Cu(2)O5 square pyramids. In the second Ba site, Ba(2) is bonded to one O(6), one O(7), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra,  a faceface with one Cu(1)O5 square pyramid,  a faceface with one Cu(2)O5 square pyramid, and faces with two equivalent Cu(3)O5 square pyramids. In the third Ba site, Ba(3) is bonded to one O(7), one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(6), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra,  a faceface with one Cu(2)O5 square pyramid,  a faceface with one Cu(3)O5 square pyramid, and faces with two equivalent Cu(1)O5 square pyramids. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Mo(1) is bonded to one O(7), one O(8), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one Cu(3)O5 square pyramid, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(6), two equivalent O(1), and two equivalent O(3) atoms to form CuO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. In the third Cu site, Cu(3) is bonded to one O(8), two equivalent O(2), and two equivalent O(3) atoms to form CuO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, corners with two equivalent Cu(2)O5 square pyramids,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(3), one Nd(1), one Nd(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded to one Ba(2), one Ba(3), two equivalent Nd(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Mo(1), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mo(1), and one Cu(3) atom.
Ba6Nd3TiCu6(MoO12)2 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(6), one O(8), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra,  a faceface with one Cu(1)O5 square pyramid,  a faceface with one Cu(3)O5 square pyramid, and faces with two equivalent Cu(2)O5 square pyramids. The Ba(1)-O(6) bond length is 2.79 Å. The Ba(1)-O(8) bond length is 2.79 Å. Both Ba(1)-O(1) bond lengths are 2.90 Å. Both Ba(1)-O(2) bond lengths are 2.94 Å. Both Ba(1)-O(4) bond lengths are 3.05 Å. Both Ba(1)-O(5) bond lengths are 3.03 Å. Both Ba(1)-O(7) bond lengths are 2.82 Å. In the second Ba site, Ba(2) is bonded to one O(6), one O(7), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ti(1)O6 octahedra, faces with three equivalent Mo(1)O6 octahedra,  a faceface with one Cu(1)O5 square pyramid,  a faceface with one Cu(2)O5 square pyramid, and faces with two equivalent Cu(3)O5 square pyramids. The Ba(2)-O(6) bond length is 2.79 Å. The Ba(2)-O(7) bond length is 2.79 Å. Both Ba(2)-O(2) bond lengths are 2.94 Å. Both Ba(2)-O(3) bond lengths are 2.90 Å. Both Ba(2)-O(4) bond lengths are 3.05 Å. Both Ba(2)-O(5) bond lengths are 3.03 Å. Both Ba(2)-O(8) bond lengths are 2.82 Å. In the third Ba site, Ba(3) is bonded to one O(7), one O(8), two equivalent O(1), two equivalent O(3), two equivalent O(6), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra,  a faceface with one Cu(2)O5 square pyramid,  a faceface with one Cu(3)O5 square pyramid, and faces with two equivalent Cu(1)O5 square pyramids. The Ba(3)-O(7) bond length is 2.87 Å. The Ba(3)-O(8) bond length is 2.87 Å. Both Ba(3)-O(1) bond lengths are 2.91 Å. Both Ba(3)-O(3) bond lengths are 2.91 Å. Both Ba(3)-O(6) bond lengths are 2.82 Å. All Ba(3)-O(5) bond lengths are 3.04 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Nd(1)-O(1) bond lengths are 2.50 Å. All Nd(1)-O(2) bond lengths are 2.48 Å. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Nd(2)-O(1) bond lengths are 2.49 Å. Both Nd(2)-O(2) bond lengths are 2.48 Å. All Nd(2)-O(3) bond lengths are 2.49 Å. Ti(1) is bonded to two equivalent O(6) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Both Ti(1)-O(6) bond lengths are 1.90 Å. All Ti(1)-O(5) bond lengths are 2.01 Å. Mo(1) is bonded to one O(7), one O(8), two equivalent O(4), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one Cu(2)O5 square pyramid,  a cornercorner with one Cu(3)O5 square pyramid, faces with two equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Mo(1)-O(7) bond length is 1.89 Å. The Mo(1)-O(8) bond length is 1.89 Å. Both Mo(1)-O(4) bond lengths are 2.00 Å. Both Mo(1)-O(5) bond lengths are 1.90 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(6), two equivalent O(1), and two equivalent O(3) atoms to form CuO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. The Cu(1)-O(6) bond length is 2.41 Å. Both Cu(1)-O(1) bond lengths are 1.98 Å. Both Cu(1)-O(3) bond lengths are 1.98 Å. In the second Cu site, Cu(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(2) atoms to form CuO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids,  a faceface with one Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. The Cu(2)-O(7) bond length is 2.47 Å. Both Cu(2)-O(1) bond lengths are 1.97 Å. Both Cu(2)-O(2) bond lengths are 1.97 Å. In the third Cu site, Cu(3) is bonded to one O(8), two equivalent O(2), and two equivalent O(3) atoms to form CuO5 square pyramids that share  a cornercorner with one Mo(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, corners with two equivalent Cu(2)O5 square pyramids,  a faceface with one Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. The Cu(3)-O(8) bond length is 2.47 Å. Both Cu(3)-O(2) bond lengths are 1.97 Å. Both Cu(3)-O(3) bond lengths are 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(3), one Nd(1), one Nd(2), one Cu(1), and one Cu(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one Nd(1), one Nd(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the third O site, O(3) is bonded to one Ba(2), one Ba(3), two equivalent Nd(2), one Cu(1), and one Cu(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Mo(1), and one Cu(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Mo(1), and one Cu(3) atom.