Ba3Nd3(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, and edges with four equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(6) is bonded to two equivalent Ba(3), two equivalent Nd(3), one Cu(2), and one Cu(3) atom to form distorted OBa2Nd2Cu2 octahedra that share  a cornercorner with one O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(4)BaNd3Cu2 octahedra, edges with four equivalent O(6)Ba2Nd2Cu2 octahedra, faces with two equivalent O(3)BaNd3Cu2 octahedra, and faces with two equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Nd(3), and two equivalent Cu(3) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the fifth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the sixth O site, O(3) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(3)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 7-57°. In the seventh O site, O(4) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(4)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(4)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(3)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 8-58°.
Ba3Nd3(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. Both Ba(1)-O(1) bond lengths are 3.06 Å. Both Ba(1)-O(2) bond lengths are 2.98 Å. Both Ba(1)-O(7) bond lengths are 2.83 Å. All Ba(1)-O(5) bond lengths are 2.78 Å. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. Both Ba(2)-O(1) bond lengths are 3.04 Å. Both Ba(2)-O(2) bond lengths are 2.95 Å. Both Ba(2)-O(7) bond lengths are 3.24 Å. All Ba(2)-O(5) bond lengths are 2.79 Å. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. Both Ba(3)-O(3) bond lengths are 2.93 Å. Both Ba(3)-O(4) bond lengths are 2.88 Å. Both Ba(3)-O(7) bond lengths are 2.91 Å. All Ba(3)-O(6) bond lengths are 2.78 Å. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Nd(1)-O(1) bond lengths are 2.46 Å. Both Nd(1)-O(2) bond lengths are 2.45 Å. Both Nd(1)-O(3) bond lengths are 2.51 Å. Both Nd(1)-O(4) bond lengths are 2.49 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), two equivalent O(3), and two equivalent O(4) atoms. Both Nd(2)-O(1) bond lengths are 2.45 Å. Both Nd(2)-O(2) bond lengths are 2.45 Å. Both Nd(2)-O(3) bond lengths are 2.62 Å. Both Nd(2)-O(4) bond lengths are 2.54 Å. In the third Nd site, Nd(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. Both Nd(3)-O(3) bond lengths are 2.77 Å. Both Nd(3)-O(4) bond lengths are 2.77 Å. Both Nd(3)-O(7) bond lengths are 2.55 Å. All Nd(3)-O(6) bond lengths are 2.78 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(5) bond length is 2.29 Å. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 2.00 Å. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. The Cu(2)-O(6) bond length is 2.15 Å. Both Cu(2)-O(3) bond lengths are 1.94 Å. Both Cu(2)-O(4) bond lengths are 1.99 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(5), one O(6), and two equivalent O(7) atoms. The Cu(3)-O(5) bond length is 1.87 Å. The Cu(3)-O(6) bond length is 1.86 Å. Both Cu(3)-O(7) bond lengths are 2.02 Å. There are seven inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, and edges with four equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(6) is bonded to two equivalent Ba(3), two equivalent Nd(3), one Cu(2), and one Cu(3) atom to form distorted OBa2Nd2Cu2 octahedra that share  a cornercorner with one O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(4)BaNd3Cu2 octahedra, edges with four equivalent O(6)Ba2Nd2Cu2 octahedra, faces with two equivalent O(3)BaNd3Cu2 octahedra, and faces with two equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Nd(3), and two equivalent Cu(3) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the fifth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the sixth O site, O(3) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(3)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 7-57°. In the seventh O site, O(4) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(4)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(4)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(3)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 8-58°.