Nd2CuSnO6 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(4), and two equivalent O(7) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Nd site, Nd(4) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-35°. In the second Cu site, Cu(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SnO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. In the second Sn site, Sn(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(4), one Cu(1), and one Sn(2) atom. In the second O site, O(8) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), one Cu(1), and one Cu(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nd(4), and two equivalent Cu(1) atoms. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Sn(1) atoms. In the fifth O site, O(3) is bonded to one Nd(2), one Nd(3), and two equivalent Sn(2) atoms to form a mixture of corner and edge-sharing ONd2Sn2 tetrahedra. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Cu(2), and one Sn(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), and two equivalent Cu(2) atoms. In the eighth O site, O(6) is bonded to one Nd(3), one Nd(4), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing ONd2Sn2 trigonal pyramids.
Nd2CuSnO6 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms. The Nd(1)-O(1) bond length is 2.85 Å. The Nd(1)-O(2) bond length is 2.49 Å. The Nd(1)-O(5) bond length is 2.50 Å. Both Nd(1)-O(4) bond lengths are 2.80 Å. Both Nd(1)-O(7) bond lengths are 2.36 Å. Both Nd(1)-O(8) bond lengths are 2.57 Å. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(4), and two equivalent O(7) atoms. The Nd(2)-O(1) bond length is 2.30 Å. The Nd(2)-O(3) bond length is 2.42 Å. Both Nd(2)-O(4) bond lengths are 2.34 Å. Both Nd(2)-O(7) bond lengths are 2.67 Å. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. The Nd(3)-O(2) bond length is 2.73 Å. The Nd(3)-O(3) bond length is 2.51 Å. The Nd(3)-O(5) bond length is 2.99 Å. Both Nd(3)-O(4) bond lengths are 2.50 Å. Both Nd(3)-O(6) bond lengths are 2.71 Å. Both Nd(3)-O(8) bond lengths are 2.45 Å. In the fourth Nd site, Nd(4) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. The Nd(4)-O(1) bond length is 2.35 Å. The Nd(4)-O(5) bond length is 2.40 Å. Both Nd(4)-O(6) bond lengths are 2.42 Å. Both Nd(4)-O(7) bond lengths are 2.65 Å. Both Nd(4)-O(8) bond lengths are 2.69 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-35°. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(7) bond lengths are 2.45 Å. Both Cu(1)-O(8) bond lengths are 2.03 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Cu(2)O6 octahedra, and corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-34°. Both Cu(2)-O(4) bond lengths are 2.45 Å. Both Cu(2)-O(5) bond lengths are 1.99 Å. Both Cu(2)-O(8) bond lengths are 1.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SnO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-46°. Both Sn(1)-O(2) bond lengths are 2.09 Å. Both Sn(1)-O(4) bond lengths are 2.06 Å. Both Sn(1)-O(6) bond lengths are 2.12 Å. In the second Sn site, Sn(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form SnO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent Sn(1)O6 octahedra, and corners with two equivalent Sn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. Both Sn(2)-O(3) bond lengths are 2.11 Å. Both Sn(2)-O(6) bond lengths are 2.11 Å. Both Sn(2)-O(7) bond lengths are 2.06 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(4), one Cu(1), and one Sn(2) atom. In the second O site, O(8) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), one Cu(1), and one Cu(2) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Nd(4), and two equivalent Cu(1) atoms. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Sn(1) atoms. In the fifth O site, O(3) is bonded to one Nd(2), one Nd(3), and two equivalent Sn(2) atoms to form a mixture of corner and edge-sharing ONd2Sn2 tetrahedra. In the sixth O site, O(4) is bonded in a 5-coordinate geometry to one Nd(1), one Nd(2), one Nd(3), one Cu(2), and one Sn(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), one Nd(4), and two equivalent Cu(2) atoms. In the eighth O site, O(6) is bonded to one Nd(3), one Nd(4), one Sn(1), and one Sn(2) atom to form a mixture of distorted corner and edge-sharing ONd2Sn2 trigonal pyramids.