Nd3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one O(2), one F(1), two equivalent F(6), and two equivalent F(9) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(2), one F(2), one F(7), two equivalent F(10), and two equivalent F(4) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one F(3), one F(7), two equivalent F(5), and two equivalent F(8) atoms. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(2), one F(4), one F(8), one F(9), and two equivalent F(3) atoms. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to two equivalent S(1), one F(10), one F(5), one F(9), two equivalent F(1), and two equivalent F(7) atoms. In the sixth Nd site, Nd(6) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(1), one F(10), one F(6), one F(8), and two equivalent F(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(4), two equivalent Nd(5), and two equivalent Nd(6) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one F(7)Nd4 tetrahedra, edges with two equivalent F(10)Nd4 tetrahedra, edges with two equivalent F(8)Nd4 tetrahedra, edges with two equivalent F(9)Nd4 tetrahedra, and faces with two equivalent S(1)Nd6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one F(10)Nd4 tetrahedra,  an edgeedge with one F(8)Nd4 tetrahedra,  an edgeedge with one F(9)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent F(7)Nd4 tetrahedra, and faces with two equivalent S(2)Nd6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(6) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(8)Nd4 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(4) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(9)Nd4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(5) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(10)Nd4 tetrahedra. In the eighth F site, F(8) is bonded to one Nd(4), one Nd(6), and two equivalent Nd(3) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(1)Nd4 tetrahedra. In the ninth F site, F(9) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(8)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(2)Nd4 tetrahedra. In the tenth F site, F(10) is bonded to one Nd(5), one Nd(6), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(8)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent F(7)Nd4 tetrahedra.
Nd3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one O(2), one F(1), two equivalent F(6), and two equivalent F(9) atoms. Both Nd(1)-S(2) bond lengths are 3.00 Å. The Nd(1)-O(1) bond length is 2.40 Å. The Nd(1)-O(2) bond length is 2.43 Å. The Nd(1)-F(1) bond length is 2.50 Å. Both Nd(1)-F(6) bond lengths are 2.43 Å. Both Nd(1)-F(9) bond lengths are 2.51 Å. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(2), one F(2), one F(7), two equivalent F(10), and two equivalent F(4) atoms. Both Nd(2)-S(2) bond lengths are 2.98 Å. The Nd(2)-O(2) bond length is 2.33 Å. The Nd(2)-F(2) bond length is 2.38 Å. The Nd(2)-F(7) bond length is 2.58 Å. Both Nd(2)-F(10) bond lengths are 2.54 Å. Both Nd(2)-F(4) bond lengths are 2.40 Å. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to two equivalent S(2), one O(1), one F(3), one F(7), two equivalent F(5), and two equivalent F(8) atoms. Both Nd(3)-S(2) bond lengths are 2.99 Å. The Nd(3)-O(1) bond length is 2.34 Å. The Nd(3)-F(3) bond length is 2.37 Å. The Nd(3)-F(7) bond length is 2.53 Å. Both Nd(3)-F(5) bond lengths are 2.47 Å. Both Nd(3)-F(8) bond lengths are 2.45 Å. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(2), one F(4), one F(8), one F(9), and two equivalent F(3) atoms. Both Nd(4)-S(1) bond lengths are 3.11 Å. Both Nd(4)-O(2) bond lengths are 2.40 Å. The Nd(4)-F(4) bond length is 2.39 Å. The Nd(4)-F(8) bond length is 2.52 Å. The Nd(4)-F(9) bond length is 2.44 Å. Both Nd(4)-F(3) bond lengths are 2.51 Å. In the fifth Nd site, Nd(5) is bonded in a 9-coordinate geometry to two equivalent S(1), one F(10), one F(5), one F(9), two equivalent F(1), and two equivalent F(7) atoms. Both Nd(5)-S(1) bond lengths are 2.97 Å. The Nd(5)-F(10) bond length is 2.47 Å. The Nd(5)-F(5) bond length is 2.38 Å. The Nd(5)-F(9) bond length is 2.42 Å. Both Nd(5)-F(1) bond lengths are 2.42 Å. Both Nd(5)-F(7) bond lengths are 2.48 Å. In the sixth Nd site, Nd(6) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent O(1), one F(10), one F(6), one F(8), and two equivalent F(2) atoms. Both Nd(6)-S(1) bond lengths are 3.10 Å. Both Nd(6)-O(1) bond lengths are 2.41 Å. The Nd(6)-F(10) bond length is 2.60 Å. The Nd(6)-F(6) bond length is 2.38 Å. The Nd(6)-F(8) bond length is 2.47 Å. Both Nd(6)-F(2) bond lengths are 2.50 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Nd(4), two equivalent Nd(5), and two equivalent Nd(6) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra,  an edgeedge with one O(2)Nd4 tetrahedra,  an edgeedge with one F(7)Nd4 tetrahedra, edges with two equivalent F(10)Nd4 tetrahedra, edges with two equivalent F(8)Nd4 tetrahedra, edges with two equivalent F(9)Nd4 tetrahedra, and faces with two equivalent S(1)Nd6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Nd(3) atoms to form distorted SNd6 pentagonal pyramids that share corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one F(10)Nd4 tetrahedra,  an edgeedge with one F(8)Nd4 tetrahedra,  an edgeedge with one F(9)Nd4 tetrahedra, edges with two equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(2)Nd4 tetrahedra, edges with two equivalent F(7)Nd4 tetrahedra, and faces with two equivalent S(2)Nd6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1), one Nd(3), and two equivalent Nd(6) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(2)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(8)Nd4 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(4) atoms to form ONd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one F(7)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(9)Nd4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Nd(3) and two equivalent Nd(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Nd(4) and two equivalent Nd(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Nd(5) and two equivalent Nd(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Nd(6) and two equivalent Nd(1) atoms. In the seventh F site, F(7) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(5) atoms to form FNd4 tetrahedra that share corners with two equivalent S(1)Nd6 pentagonal pyramids,  a cornercorner with one O(1)Nd4 tetrahedra,  a cornercorner with one O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(1)Nd6 pentagonal pyramid, edges with two equivalent S(2)Nd6 pentagonal pyramids, and edges with two equivalent F(10)Nd4 tetrahedra. In the eighth F site, F(8) is bonded to one Nd(4), one Nd(6), and two equivalent Nd(3) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(8)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(1)Nd4 tetrahedra. In the ninth F site, F(9) is bonded to one Nd(4), one Nd(5), and two equivalent Nd(1) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(10)Nd4 tetrahedra,  a cornercorner with one F(8)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent F(7)Nd4 tetrahedra, corners with two equivalent F(9)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent O(2)Nd4 tetrahedra. In the tenth F site, F(10) is bonded to one Nd(5), one Nd(6), and two equivalent Nd(2) atoms to form FNd4 tetrahedra that share corners with two equivalent S(2)Nd6 pentagonal pyramids,  a cornercorner with one F(8)Nd4 tetrahedra,  a cornercorner with one F(9)Nd4 tetrahedra, corners with two equivalent O(1)Nd4 tetrahedra, corners with two equivalent O(2)Nd4 tetrahedra, corners with two equivalent F(10)Nd4 tetrahedra,  an edgeedge with one S(2)Nd6 pentagonal pyramid, edges with two equivalent S(1)Nd6 pentagonal pyramids, and edges with two equivalent F(7)Nd4 tetrahedra.