Tb3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Tb sites. In the first Tb site, Tb(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 Tb site, Tb(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 Tb site, Tb(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 Tb site, Tb(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 Tb site, Tb(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 Tb site, Tb(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 Tb(4), two equivalent Tb(5), and two equivalent Tb(6) atoms to form distorted STb6 pentagonal pyramids that share corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra,  an edgeedge with one O(1)Tb4 tetrahedra,  an edgeedge with one O(2)Tb4 tetrahedra,  an edgeedge with one F(7)Tb4 tetrahedra, edges with two equivalent F(10)Tb4 tetrahedra, edges with two equivalent F(8)Tb4 tetrahedra, edges with two equivalent F(9)Tb4 tetrahedra, and faces with two equivalent S(1)Tb6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Tb(1), two equivalent Tb(2), and two equivalent Tb(3) atoms to form distorted STb6 pentagonal pyramids that share corners with two equivalent F(10)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one F(10)Tb4 tetrahedra,  an edgeedge with one F(8)Tb4 tetrahedra,  an edgeedge with one F(9)Tb4 tetrahedra, edges with two equivalent O(1)Tb4 tetrahedra, edges with two equivalent O(2)Tb4 tetrahedra, edges with two equivalent F(7)Tb4 tetrahedra, and faces with two equivalent S(2)Tb6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Tb(1), one Tb(3), and two equivalent Tb(6) atoms to form OTb4 tetrahedra that share corners with two equivalent S(1)Tb6 pentagonal pyramids,  a cornercorner with one O(2)Tb4 tetrahedra,  a cornercorner with one F(7)Tb4 tetrahedra, corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent F(10)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one S(1)Tb6 pentagonal pyramid, edges with two equivalent S(2)Tb6 pentagonal pyramids, and edges with two equivalent F(8)Tb4 tetrahedra. In the second O site, O(2) is bonded to one Tb(1), one Tb(2), and two equivalent Tb(4) atoms to form OTb4 tetrahedra that share corners with two equivalent S(1)Tb6 pentagonal pyramids,  a cornercorner with one O(1)Tb4 tetrahedra,  a cornercorner with one F(7)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(10)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra,  an edgeedge with one S(1)Tb6 pentagonal pyramid, edges with two equivalent S(2)Tb6 pentagonal pyramids, and edges with two equivalent F(9)Tb4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Tb(1) and two equivalent Tb(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Tb(2) and two equivalent Tb(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Tb(3) and two equivalent Tb(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Tb(4) and two equivalent Tb(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Tb(5) and two equivalent Tb(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Tb(6) and two equivalent Tb(1) atoms. In the seventh F site, F(7) is bonded to one Tb(2), one Tb(3), and two equivalent Tb(5) atoms to form FTb4 tetrahedra that share corners with two equivalent S(1)Tb6 pentagonal pyramids,  a cornercorner with one O(1)Tb4 tetrahedra,  a cornercorner with one O(2)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one S(1)Tb6 pentagonal pyramid, edges with two equivalent S(2)Tb6 pentagonal pyramids, and edges with two equivalent F(10)Tb4 tetrahedra. In the eighth F site, F(8) is bonded to one Tb(4), one Tb(6), and two equivalent Tb(3) atoms to form FTb4 tetrahedra that share corners with two equivalent S(2)Tb6 pentagonal pyramids,  a cornercorner with one F(10)Tb4 tetrahedra,  a cornercorner with one F(9)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra,  an edgeedge with one S(2)Tb6 pentagonal pyramid, edges with two equivalent S(1)Tb6 pentagonal pyramids, and edges with two equivalent O(1)Tb4 tetrahedra. In the ninth F site, F(9) is bonded to one Tb(4), one Tb(5), and two equivalent Tb(1) atoms to form FTb4 tetrahedra that share corners with two equivalent S(2)Tb6 pentagonal pyramids,  a cornercorner with one F(10)Tb4 tetrahedra,  a cornercorner with one F(8)Tb4 tetrahedra, corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one S(2)Tb6 pentagonal pyramid, edges with two equivalent S(1)Tb6 pentagonal pyramids, and edges with two equivalent O(2)Tb4 tetrahedra. In the tenth F site, F(10) is bonded to one Tb(5), one Tb(6), and two equivalent Tb(2) atoms to form FTb4 tetrahedra that share corners with two equivalent S(2)Tb6 pentagonal pyramids,  a cornercorner with one F(8)Tb4 tetrahedra,  a cornercorner with one F(9)Tb4 tetrahedra, corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(10)Tb4 tetrahedra,  an edgeedge with one S(2)Tb6 pentagonal pyramid, edges with two equivalent S(1)Tb6 pentagonal pyramids, and edges with two equivalent F(7)Tb4 tetrahedra.
Tb3SOF5 crystallizes in the monoclinic Pm space group. There are six inequivalent Tb sites. In the first Tb site, Tb(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 Tb(1)-S(2) bond lengths are 2.89 Å. The Tb(1)-O(1) bond length is 2.33 Å. The Tb(1)-O(2) bond length is 2.36 Å. The Tb(1)-F(1) bond length is 2.45 Å. Both Tb(1)-F(6) bond lengths are 2.35 Å. Both Tb(1)-F(9) bond lengths are 2.43 Å. In the second Tb site, Tb(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 Tb(2)-S(2) bond lengths are 2.89 Å. The Tb(2)-O(2) bond length is 2.25 Å. The Tb(2)-F(2) bond length is 2.30 Å. The Tb(2)-F(7) bond length is 2.51 Å. Both Tb(2)-F(10) bond lengths are 2.46 Å. Both Tb(2)-F(4) bond lengths are 2.32 Å. In the third Tb site, Tb(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 Tb(3)-S(2) bond lengths are 2.90 Å. The Tb(3)-O(1) bond length is 2.26 Å. The Tb(3)-F(3) bond length is 2.30 Å. The Tb(3)-F(7) bond length is 2.47 Å. Both Tb(3)-F(5) bond lengths are 2.39 Å. Both Tb(3)-F(8) bond lengths are 2.37 Å. In the fourth Tb site, Tb(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 Tb(4)-S(1) bond lengths are 3.02 Å. Both Tb(4)-O(2) bond lengths are 2.31 Å. The Tb(4)-F(4) bond length is 2.31 Å. The Tb(4)-F(8) bond length is 2.46 Å. The Tb(4)-F(9) bond length is 2.36 Å. Both Tb(4)-F(3) bond lengths are 2.43 Å. In the fifth Tb site, Tb(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 Tb(5)-S(1) bond lengths are 2.87 Å. The Tb(5)-F(10) bond length is 2.40 Å. The Tb(5)-F(5) bond length is 2.31 Å. The Tb(5)-F(9) bond length is 2.36 Å. Both Tb(5)-F(1) bond lengths are 2.34 Å. Both Tb(5)-F(7) bond lengths are 2.40 Å. In the sixth Tb site, Tb(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 Tb(6)-S(1) bond lengths are 3.01 Å. Both Tb(6)-O(1) bond lengths are 2.32 Å. The Tb(6)-F(10) bond length is 2.53 Å. The Tb(6)-F(6) bond length is 2.31 Å. The Tb(6)-F(8) bond length is 2.39 Å. Both Tb(6)-F(2) bond lengths are 2.42 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Tb(4), two equivalent Tb(5), and two equivalent Tb(6) atoms to form distorted STb6 pentagonal pyramids that share corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra,  an edgeedge with one O(1)Tb4 tetrahedra,  an edgeedge with one O(2)Tb4 tetrahedra,  an edgeedge with one F(7)Tb4 tetrahedra, edges with two equivalent F(10)Tb4 tetrahedra, edges with two equivalent F(8)Tb4 tetrahedra, edges with two equivalent F(9)Tb4 tetrahedra, and faces with two equivalent S(1)Tb6 pentagonal pyramids. In the second S site, S(2) is bonded to two equivalent Tb(1), two equivalent Tb(2), and two equivalent Tb(3) atoms to form distorted STb6 pentagonal pyramids that share corners with two equivalent F(10)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one F(10)Tb4 tetrahedra,  an edgeedge with one F(8)Tb4 tetrahedra,  an edgeedge with one F(9)Tb4 tetrahedra, edges with two equivalent O(1)Tb4 tetrahedra, edges with two equivalent O(2)Tb4 tetrahedra, edges with two equivalent F(7)Tb4 tetrahedra, and faces with two equivalent S(2)Tb6 pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Tb(1), one Tb(3), and two equivalent Tb(6) atoms to form OTb4 tetrahedra that share corners with two equivalent S(1)Tb6 pentagonal pyramids,  a cornercorner with one O(2)Tb4 tetrahedra,  a cornercorner with one F(7)Tb4 tetrahedra, corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent F(10)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one S(1)Tb6 pentagonal pyramid, edges with two equivalent S(2)Tb6 pentagonal pyramids, and edges with two equivalent F(8)Tb4 tetrahedra. In the second O site, O(2) is bonded to one Tb(1), one Tb(2), and two equivalent Tb(4) atoms to form OTb4 tetrahedra that share corners with two equivalent S(1)Tb6 pentagonal pyramids,  a cornercorner with one O(1)Tb4 tetrahedra,  a cornercorner with one F(7)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(10)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra,  an edgeedge with one S(1)Tb6 pentagonal pyramid, edges with two equivalent S(2)Tb6 pentagonal pyramids, and edges with two equivalent F(9)Tb4 tetrahedra. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Tb(1) and two equivalent Tb(5) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Tb(2) and two equivalent Tb(6) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Tb(3) and two equivalent Tb(4) atoms. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Tb(4) and two equivalent Tb(2) atoms. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Tb(5) and two equivalent Tb(3) atoms. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Tb(6) and two equivalent Tb(1) atoms. In the seventh F site, F(7) is bonded to one Tb(2), one Tb(3), and two equivalent Tb(5) atoms to form FTb4 tetrahedra that share corners with two equivalent S(1)Tb6 pentagonal pyramids,  a cornercorner with one O(1)Tb4 tetrahedra,  a cornercorner with one O(2)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one S(1)Tb6 pentagonal pyramid, edges with two equivalent S(2)Tb6 pentagonal pyramids, and edges with two equivalent F(10)Tb4 tetrahedra. In the eighth F site, F(8) is bonded to one Tb(4), one Tb(6), and two equivalent Tb(3) atoms to form FTb4 tetrahedra that share corners with two equivalent S(2)Tb6 pentagonal pyramids,  a cornercorner with one F(10)Tb4 tetrahedra,  a cornercorner with one F(9)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra, corners with two equivalent F(8)Tb4 tetrahedra,  an edgeedge with one S(2)Tb6 pentagonal pyramid, edges with two equivalent S(1)Tb6 pentagonal pyramids, and edges with two equivalent O(1)Tb4 tetrahedra. In the ninth F site, F(9) is bonded to one Tb(4), one Tb(5), and two equivalent Tb(1) atoms to form FTb4 tetrahedra that share corners with two equivalent S(2)Tb6 pentagonal pyramids,  a cornercorner with one F(10)Tb4 tetrahedra,  a cornercorner with one F(8)Tb4 tetrahedra, corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent F(7)Tb4 tetrahedra, corners with two equivalent F(9)Tb4 tetrahedra,  an edgeedge with one S(2)Tb6 pentagonal pyramid, edges with two equivalent S(1)Tb6 pentagonal pyramids, and edges with two equivalent O(2)Tb4 tetrahedra. In the tenth F site, F(10) is bonded to one Tb(5), one Tb(6), and two equivalent Tb(2) atoms to form FTb4 tetrahedra that share corners with two equivalent S(2)Tb6 pentagonal pyramids,  a cornercorner with one F(8)Tb4 tetrahedra,  a cornercorner with one F(9)Tb4 tetrahedra, corners with two equivalent O(1)Tb4 tetrahedra, corners with two equivalent O(2)Tb4 tetrahedra, corners with two equivalent F(10)Tb4 tetrahedra,  an edgeedge with one S(2)Tb6 pentagonal pyramid, edges with two equivalent S(1)Tb6 pentagonal pyramids, and edges with two equivalent F(7)Tb4 tetrahedra.