Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(5), two equivalent O(6), four equivalent O(2), and four equivalent O(3) atoms to form NdO12 cuboctahedra that share faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Cu(2)O5 square pyramids, and faces with four equivalent Cu(3)O5 square pyramids. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. In the third Nd site, Nd(3) is bonded in a 10-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, and corners with two equivalent Cu(3)O5 square pyramids. The corner-sharing octahedra are not tilted. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. In the third Cu site, Cu(3) is bonded to one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(3), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to two equivalent Nd(1), two equivalent Nd(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), one Cu(1), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), two equivalent Nd(3), and two equivalent Cu(3) atoms. In the seventh O site, O(7) is bonded to two equivalent Nd(2), two equivalent Nd(3), and two equivalent Cu(1) atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°.
Nd5Cu5O13 crystallizes in the monoclinic P2/m space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(5), two equivalent O(6), four equivalent O(2), and four equivalent O(3) atoms to form NdO12 cuboctahedra that share faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Cu(2)O5 square pyramids, and faces with four equivalent Cu(3)O5 square pyramids. Both Nd(1)-O(5) bond lengths are 2.85 Å. Both Nd(1)-O(6) bond lengths are 2.74 Å. All Nd(1)-O(2) bond lengths are 2.74 Å. All Nd(1)-O(3) bond lengths are 2.80 Å. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. The Nd(2)-O(6) bond length is 2.53 Å. The Nd(2)-O(7) bond length is 2.60 Å. Both Nd(2)-O(1) bond lengths are 2.54 Å. Both Nd(2)-O(3) bond lengths are 2.49 Å. Both Nd(2)-O(4) bond lengths are 2.82 Å. There is one shorter (2.61 Å) and one longer (2.96 Å) Nd(2)-O(5) bond length. In the third Nd site, Nd(3) is bonded in a 10-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. The Nd(3)-O(5) bond length is 2.51 Å. The Nd(3)-O(7) bond length is 2.57 Å. Both Nd(3)-O(1) bond lengths are 2.76 Å. Both Nd(3)-O(2) bond lengths are 2.53 Å. Both Nd(3)-O(4) bond lengths are 2.54 Å. There is one shorter (2.58 Å) and one longer (3.14 Å) Nd(3)-O(6) bond length. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, and corners with two equivalent Cu(3)O5 square pyramids. The corner-sharing octahedra are not tilted. Both Cu(1)-O(1) bond lengths are 2.02 Å. Both Cu(1)-O(4) bond lengths are 2.07 Å. Both Cu(1)-O(7) bond lengths are 1.92 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. The Cu(2)-O(1) bond length is 1.90 Å. The Cu(2)-O(2) bond length is 2.25 Å. The Cu(2)-O(3) bond length is 1.89 Å. Both Cu(2)-O(5) bond lengths are 1.92 Å. In the third Cu site, Cu(3) is bonded to one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Cu(2)O5 square pyramids, corners with two equivalent Cu(3)O5 square pyramids, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. The Cu(3)-O(2) bond length is 1.90 Å. The Cu(3)-O(3) bond length is 2.24 Å. The Cu(3)-O(4) bond length is 1.90 Å. Both Cu(3)-O(6) bond lengths are 1.93 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(3), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to two equivalent Nd(1), two equivalent Nd(2), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Nd(2), two equivalent Nd(3), one Cu(1), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Nd(1), one Nd(3), two equivalent Nd(2), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Nd(1), one Nd(2), two equivalent Nd(3), and two equivalent Cu(3) atoms. In the seventh O site, O(7) is bonded to two equivalent Nd(2), two equivalent Nd(3), and two equivalent Cu(1) atoms to form distorted corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°.