Sm3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Sm sites. In the first Sm site, Sm(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 Sm site, Sm(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 Sm site, Sm(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 Sm site, Sm(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 Sm site, Sm(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 Sm site, Sm(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 Sm(4), two equivalent Sm(5), and two equivalent Sm(6) atoms to form distorted SSm6 pentagonal pyramids that share corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra,  an edgeedge with one O(1)Sm4 tetrahedra,  an edgeedge with one O(2)Sm4 tetrahedra,  an edgeedge with one F(7)Sm4 tetrahedra, edges with two equivalent F(10)Sm4 tetrahedra, edges with two equivalent F(8)Sm4 tetrahedra, edges with two equivalent F(9)Sm4 tetrahedra, and faces with two equivalent S(1)Sm6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms to form distorted SSm6 pentagonal pyramids that share corners with two equivalent F(10)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one F(10)Sm4 tetrahedra,  an edgeedge with one F(8)Sm4 tetrahedra,  an edgeedge with one F(9)Sm4 tetrahedra, edges with two equivalent O(1)Sm4 tetrahedra, edges with two equivalent O(2)Sm4 tetrahedra, edges with two equivalent F(7)Sm4 tetrahedra, and faces with two equivalent S(2)Sm6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sm(1), one Sm(3), and two equivalent Sm(6) atoms to form OSm4 tetrahedra that share corners with two equivalent S(1)Sm6 pentagonal pyramids,  a cornercorner with one O(2)Sm4 tetrahedra,  a cornercorner with one F(7)Sm4 tetrahedra, corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent F(10)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one S(1)Sm6 pentagonal pyramid, edges with two equivalent S(2)Sm6 pentagonal pyramids, and edges with two equivalent F(8)Sm4 tetrahedra. In the second O site, O(2) is bonded to one Sm(1), one Sm(2), and two equivalent Sm(4) atoms to form OSm4 tetrahedra that share corners with two equivalent S(1)Sm6 pentagonal pyramids,  a cornercorner with one O(1)Sm4 tetrahedra,  a cornercorner with one F(7)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(10)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra,  an edgeedge with one S(1)Sm6 pentagonal pyramid, edges with two equivalent S(2)Sm6 pentagonal pyramids, and edges with two equivalent F(9)Sm4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Sm(1) and two equivalent Sm(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Sm(2) and two equivalent Sm(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Sm(3) and two equivalent Sm(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Sm(4) and two equivalent Sm(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Sm(5) and two equivalent Sm(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Sm(6) and two equivalent Sm(1) atoms. In the seventh F site, F(7) is bonded to one Sm(2), one Sm(3), and two equivalent Sm(5) atoms to form FSm4 tetrahedra that share corners with two equivalent S(1)Sm6 pentagonal pyramids,  a cornercorner with one O(1)Sm4 tetrahedra,  a cornercorner with one O(2)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one S(1)Sm6 pentagonal pyramid, edges with two equivalent S(2)Sm6 pentagonal pyramids, and edges with two equivalent F(10)Sm4 tetrahedra. In the eighth F site, F(8) is bonded to one Sm(4), one Sm(6), and two equivalent Sm(3) atoms to form FSm4 tetrahedra that share corners with two equivalent S(2)Sm6 pentagonal pyramids,  a cornercorner with one F(10)Sm4 tetrahedra,  a cornercorner with one F(9)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 pentagonal pyramid, edges with two equivalent S(1)Sm6 pentagonal pyramids, and edges with two equivalent O(1)Sm4 tetrahedra. In the ninth F site, F(9) is bonded to one Sm(4), one Sm(5), and two equivalent Sm(1) atoms to form FSm4 tetrahedra that share corners with two equivalent S(2)Sm6 pentagonal pyramids,  a cornercorner with one F(10)Sm4 tetrahedra,  a cornercorner with one F(8)Sm4 tetrahedra, corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 pentagonal pyramid, edges with two equivalent S(1)Sm6 pentagonal pyramids, and edges with two equivalent O(2)Sm4 tetrahedra. In the tenth F site, F(10) is bonded to one Sm(5), one Sm(6), and two equivalent Sm(2) atoms to form FSm4 tetrahedra that share corners with two equivalent S(2)Sm6 pentagonal pyramids,  a cornercorner with one F(8)Sm4 tetrahedra,  a cornercorner with one F(9)Sm4 tetrahedra, corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(10)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 pentagonal pyramid, edges with two equivalent S(1)Sm6 pentagonal pyramids, and edges with two equivalent F(7)Sm4 tetrahedra.
Sm3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Sm sites. In the first Sm site, Sm(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 Sm(1)-S(2) bond lengths are 2.96 Å. The Sm(1)-O(1) bond length is 2.37 Å. The Sm(1)-O(2) bond length is 2.40 Å. The Sm(1)-F(1) bond length is 2.48 Å. Both Sm(1)-F(6) bond lengths are 2.39 Å. Both Sm(1)-F(9) bond lengths are 2.47 Å. In the second Sm site, Sm(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 Sm(2)-S(2) bond lengths are 2.94 Å. The Sm(2)-O(2) bond length is 2.30 Å. The Sm(2)-F(2) bond length is 2.35 Å. The Sm(2)-F(7) bond length is 2.54 Å. Both Sm(2)-F(10) bond lengths are 2.50 Å. Both Sm(2)-F(4) bond lengths are 2.37 Å. In the third Sm site, Sm(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 Sm(3)-S(2) bond lengths are 2.95 Å. The Sm(3)-O(1) bond length is 2.31 Å. The Sm(3)-F(3) bond length is 2.34 Å. The Sm(3)-F(7) bond length is 2.51 Å. Both Sm(3)-F(5) bond lengths are 2.44 Å. Both Sm(3)-F(8) bond lengths are 2.42 Å. In the fourth Sm site, Sm(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 Sm(4)-S(1) bond lengths are 3.07 Å. Both Sm(4)-O(2) bond lengths are 2.36 Å. The Sm(4)-F(4) bond length is 2.36 Å. The Sm(4)-F(8) bond length is 2.50 Å. The Sm(4)-F(9) bond length is 2.41 Å. Both Sm(4)-F(3) bond lengths are 2.47 Å. In the fifth Sm site, Sm(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 Sm(5)-S(1) bond lengths are 2.93 Å. The Sm(5)-F(10) bond length is 2.43 Å. The Sm(5)-F(5) bond length is 2.35 Å. The Sm(5)-F(9) bond length is 2.39 Å. Both Sm(5)-F(1) bond lengths are 2.39 Å. Both Sm(5)-F(7) bond lengths are 2.45 Å. In the sixth Sm site, Sm(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 Sm(6)-S(1) bond lengths are 3.06 Å. Both Sm(6)-O(1) bond lengths are 2.37 Å. The Sm(6)-F(10) bond length is 2.57 Å. The Sm(6)-F(6) bond length is 2.35 Å. The Sm(6)-F(8) bond length is 2.43 Å. Both Sm(6)-F(2) bond lengths are 2.46 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sm(4), two equivalent Sm(5), and two equivalent Sm(6) atoms to form distorted SSm6 pentagonal pyramids that share corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra,  an edgeedge with one O(1)Sm4 tetrahedra,  an edgeedge with one O(2)Sm4 tetrahedra,  an edgeedge with one F(7)Sm4 tetrahedra, edges with two equivalent F(10)Sm4 tetrahedra, edges with two equivalent F(8)Sm4 tetrahedra, edges with two equivalent F(9)Sm4 tetrahedra, and faces with two equivalent S(1)Sm6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Sm(1), two equivalent Sm(2), and two equivalent Sm(3) atoms to form distorted SSm6 pentagonal pyramids that share corners with two equivalent F(10)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one F(10)Sm4 tetrahedra,  an edgeedge with one F(8)Sm4 tetrahedra,  an edgeedge with one F(9)Sm4 tetrahedra, edges with two equivalent O(1)Sm4 tetrahedra, edges with two equivalent O(2)Sm4 tetrahedra, edges with two equivalent F(7)Sm4 tetrahedra, and faces with two equivalent S(2)Sm6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Sm(1), one Sm(3), and two equivalent Sm(6) atoms to form OSm4 tetrahedra that share corners with two equivalent S(1)Sm6 pentagonal pyramids,  a cornercorner with one O(2)Sm4 tetrahedra,  a cornercorner with one F(7)Sm4 tetrahedra, corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent F(10)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one S(1)Sm6 pentagonal pyramid, edges with two equivalent S(2)Sm6 pentagonal pyramids, and edges with two equivalent F(8)Sm4 tetrahedra. In the second O site, O(2) is bonded to one Sm(1), one Sm(2), and two equivalent Sm(4) atoms to form OSm4 tetrahedra that share corners with two equivalent S(1)Sm6 pentagonal pyramids,  a cornercorner with one O(1)Sm4 tetrahedra,  a cornercorner with one F(7)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(10)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra,  an edgeedge with one S(1)Sm6 pentagonal pyramid, edges with two equivalent S(2)Sm6 pentagonal pyramids, and edges with two equivalent F(9)Sm4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Sm(1) and two equivalent Sm(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Sm(2) and two equivalent Sm(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Sm(3) and two equivalent Sm(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Sm(4) and two equivalent Sm(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Sm(5) and two equivalent Sm(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Sm(6) and two equivalent Sm(1) atoms. In the seventh F site, F(7) is bonded to one Sm(2), one Sm(3), and two equivalent Sm(5) atoms to form FSm4 tetrahedra that share corners with two equivalent S(1)Sm6 pentagonal pyramids,  a cornercorner with one O(1)Sm4 tetrahedra,  a cornercorner with one O(2)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one S(1)Sm6 pentagonal pyramid, edges with two equivalent S(2)Sm6 pentagonal pyramids, and edges with two equivalent F(10)Sm4 tetrahedra. In the eighth F site, F(8) is bonded to one Sm(4), one Sm(6), and two equivalent Sm(3) atoms to form FSm4 tetrahedra that share corners with two equivalent S(2)Sm6 pentagonal pyramids,  a cornercorner with one F(10)Sm4 tetrahedra,  a cornercorner with one F(9)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra, corners with two equivalent F(8)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 pentagonal pyramid, edges with two equivalent S(1)Sm6 pentagonal pyramids, and edges with two equivalent O(1)Sm4 tetrahedra. In the ninth F site, F(9) is bonded to one Sm(4), one Sm(5), and two equivalent Sm(1) atoms to form FSm4 tetrahedra that share corners with two equivalent S(2)Sm6 pentagonal pyramids,  a cornercorner with one F(10)Sm4 tetrahedra,  a cornercorner with one F(8)Sm4 tetrahedra, corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent F(7)Sm4 tetrahedra, corners with two equivalent F(9)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 pentagonal pyramid, edges with two equivalent S(1)Sm6 pentagonal pyramids, and edges with two equivalent O(2)Sm4 tetrahedra. In the tenth F site, F(10) is bonded to one Sm(5), one Sm(6), and two equivalent Sm(2) atoms to form FSm4 tetrahedra that share corners with two equivalent S(2)Sm6 pentagonal pyramids,  a cornercorner with one F(8)Sm4 tetrahedra,  a cornercorner with one F(9)Sm4 tetrahedra, corners with two equivalent O(1)Sm4 tetrahedra, corners with two equivalent O(2)Sm4 tetrahedra, corners with two equivalent F(10)Sm4 tetrahedra,  an edgeedge with one S(2)Sm6 pentagonal pyramid, edges with two equivalent S(1)Sm6 pentagonal pyramids, and edges with two equivalent F(7)Sm4 tetrahedra.