Ba6MgSc2C2(O3F7)2 crystallizes in the monoclinic Pm space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent F(4), two equivalent F(5), and two equivalent F(8) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent F(4), and two equivalent F(7) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent F(1), and two equivalent F(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(6), and two equivalent F(8) atoms. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent F(1), two equivalent F(5), and two equivalent F(8) atoms. Mg(1) is bonded in a 3-coordinate geometry to one F(2) and two equivalent F(7) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted pentagonal pyramidal geometry to one O(3), one O(4), two equivalent F(5), and two equivalent F(7) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one O(2), one O(6), one F(3), two equivalent F(6), and two equivalent F(8) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Sc(2), and one C(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Sc(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(3), one Sc(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(6), one Sc(2), and one C(2) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Ba(3), one Ba(5), and one Ba(6) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(4), and one Mg(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(4), two equivalent Ba(5), and one Sc(2) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(6), and one Sc(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), and one Sc(2) atom. In the seventh F site, F(7) is bonded to one Ba(2), one Ba(4), one Mg(1), and one Sc(1) atom to form distorted edge-sharing FBa2MgSc tetrahedra. In the eighth F site, F(8) is bonded to one Ba(1), one Ba(5), one Ba(6), and one Sc(2) atom to form distorted edge-sharing FBa3Sc tetrahedra.
Ba6MgSc2C2(O3F7)2 crystallizes in the monoclinic Pm space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(2), two equivalent F(4), two equivalent F(5), and two equivalent F(8) atoms. The Ba(1)-O(1) bond length is 2.69 Å. The Ba(1)-O(3) bond length is 3.11 Å. Both Ba(1)-O(2) bond lengths are 3.43 Å. Both Ba(1)-F(4) bond lengths are 2.64 Å. Both Ba(1)-F(5) bond lengths are 2.73 Å. Both Ba(1)-F(8) bond lengths are 2.92 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(5), two equivalent F(4), and two equivalent F(7) atoms. The Ba(2)-O(5) bond length is 2.74 Å. Both Ba(2)-F(4) bond lengths are 2.61 Å. Both Ba(2)-F(7) bond lengths are 2.97 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent F(1), and two equivalent F(6) atoms. The Ba(3)-O(1) bond length is 2.79 Å. The Ba(3)-O(4) bond length is 2.92 Å. Both Ba(3)-F(1) bond lengths are 2.60 Å. Both Ba(3)-F(6) bond lengths are 2.65 Å. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one F(3), two equivalent F(2), two equivalent F(4), and two equivalent F(7) atoms. The Ba(4)-F(3) bond length is 2.75 Å. Both Ba(4)-F(2) bond lengths are 3.15 Å. Both Ba(4)-F(4) bond lengths are 2.59 Å. Both Ba(4)-F(7) bond lengths are 2.99 Å. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), two equivalent F(6), and two equivalent F(8) atoms. The Ba(5)-F(2) bond length is 2.64 Å. Both Ba(5)-F(1) bond lengths are 2.64 Å. Both Ba(5)-F(3) bond lengths are 3.05 Å. Both Ba(5)-F(6) bond lengths are 2.82 Å. Both Ba(5)-F(8) bond lengths are 2.70 Å. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent F(1), two equivalent F(5), and two equivalent F(8) atoms. The Ba(6)-O(5) bond length is 2.90 Å. The Ba(6)-O(6) bond length is 3.10 Å. Both Ba(6)-F(1) bond lengths are 2.51 Å. Both Ba(6)-F(5) bond lengths are 2.85 Å. Both Ba(6)-F(8) bond lengths are 2.79 Å. Mg(1) is bonded in a 3-coordinate geometry to one F(2) and two equivalent F(7) atoms. The Mg(1)-F(2) bond length is 2.04 Å. Both Mg(1)-F(7) bond lengths are 2.11 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted pentagonal pyramidal geometry to one O(3), one O(4), two equivalent F(5), and two equivalent F(7) atoms. The Sc(1)-O(3) bond length is 2.20 Å. The Sc(1)-O(4) bond length is 2.09 Å. Both Sc(1)-F(5) bond lengths are 2.02 Å. Both Sc(1)-F(7) bond lengths are 2.07 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one O(2), one O(6), one F(3), two equivalent F(6), and two equivalent F(8) atoms. The Sc(2)-O(2) bond length is 2.31 Å. The Sc(2)-O(6) bond length is 2.26 Å. The Sc(2)-F(3) bond length is 2.35 Å. Both Sc(2)-F(6) bond lengths are 2.00 Å. Both Sc(2)-F(8) bond lengths are 2.12 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.31 Å. The C(1)-O(4) bond length is 1.33 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. The C(2)-O(2) bond length is 1.31 Å. The C(2)-O(5) bond length is 1.28 Å. The C(2)-O(6) bond length is 1.31 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Sc(2), and one C(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Sc(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(3), one Sc(1), and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(6), one Sc(2), and one C(2) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Ba(3), one Ba(5), and one Ba(6) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(4), and one Mg(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Ba(4), two equivalent Ba(5), and one Sc(2) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Ba(4) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(6), and one Sc(1) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), and one Sc(2) atom. In the seventh F site, F(7) is bonded to one Ba(2), one Ba(4), one Mg(1), and one Sc(1) atom to form distorted edge-sharing FBa2MgSc tetrahedra. In the eighth F site, F(8) is bonded to one Ba(1), one Ba(5), one Ba(6), and one Sc(2) atom to form distorted edge-sharing FBa3Sc tetrahedra.