MgCo6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one F(2), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Co(2)O5F octahedra,  an edgeedge with one Co(4)O4F2 octahedra,  an edgeedge with one Co(5)O4F2 octahedra, and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(8), one O(9), one F(2), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Co(2)O5F octahedra,  an edgeedge with one Co(4)O4F2 octahedra,  an edgeedge with one Co(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one F(1) atom to form distorted CoO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(4)O4F2 octahedra, and corners with three equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one O(8) atom. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), one O(7), one O(9), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with three equivalent Co(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. In the fifth Co site, Co(5) is bonded to one O(2), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with three equivalent Co(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the sixth Co site, Co(6) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2), one Co(5), and one Co(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(3), one Co(4), and one Co(6) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Co(3), one Co(5), and one Co(6) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(4) atom.
MgCo6(O3F)3 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one F(2), and one F(3) atom to form MgO4F2 octahedra that share corners with two equivalent Co(2)O5F octahedra,  an edgeedge with one Co(4)O4F2 octahedra,  an edgeedge with one Co(5)O4F2 octahedra, and edges with two equivalent Co(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. The Mg(1)-O(1) bond length is 2.14 Å. The Mg(1)-O(3) bond length is 2.08 Å. The Mg(1)-O(5) bond length is 2.14 Å. The Mg(1)-O(6) bond length is 2.08 Å. The Mg(1)-F(2) bond length is 1.94 Å. The Mg(1)-F(3) bond length is 1.92 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(8), one O(9), one F(2), and one F(3) atom to form CoO4F2 octahedra that share corners with two equivalent Co(2)O5F octahedra,  an edgeedge with one Co(4)O4F2 octahedra,  an edgeedge with one Co(5)O4F2 octahedra, and edges with two equivalent Mg(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 56°. The Co(1)-O(1) bond length is 1.89 Å. The Co(1)-O(5) bond length is 1.89 Å. The Co(1)-O(8) bond length is 1.94 Å. The Co(1)-O(9) bond length is 1.91 Å. The Co(1)-F(2) bond length is 2.08 Å. The Co(1)-F(3) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one F(1) atom to form distorted CoO5F octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent Co(1)O4F2 octahedra, corners with three equivalent Co(4)O4F2 octahedra, and corners with three equivalent Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. The Co(2)-O(1) bond length is 1.93 Å. The Co(2)-O(2) bond length is 1.88 Å. The Co(2)-O(4) bond length is 1.89 Å. The Co(2)-O(5) bond length is 1.94 Å. The Co(2)-O(7) bond length is 2.51 Å. The Co(2)-F(1) bond length is 2.47 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one O(8) atom. The Co(3)-O(1) bond length is 2.05 Å. The Co(3)-O(3) bond length is 2.03 Å. The Co(3)-O(4) bond length is 1.91 Å. The Co(3)-O(6) bond length is 1.98 Å. The Co(3)-O(8) bond length is 1.82 Å. In the fourth Co site, Co(4) is bonded to one O(3), one O(4), one O(7), one O(9), one F(1), and one F(3) atom to form CoO4F2 octahedra that share corners with three equivalent Co(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(5)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Co(4)-O(3) bond length is 1.96 Å. The Co(4)-O(4) bond length is 1.88 Å. The Co(4)-O(7) bond length is 1.90 Å. The Co(4)-O(9) bond length is 1.92 Å. The Co(4)-F(1) bond length is 2.03 Å. The Co(4)-F(3) bond length is 2.11 Å. In the fifth Co site, Co(5) is bonded to one O(2), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with three equivalent Co(2)O5F octahedra,  an edgeedge with one Mg(1)O4F2 octahedra,  an edgeedge with one Co(1)O4F2 octahedra, and  an edgeedge with one Co(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Co(5)-O(2) bond length is 1.88 Å. The Co(5)-O(6) bond length is 1.95 Å. The Co(5)-O(7) bond length is 1.73 Å. The Co(5)-O(8) bond length is 1.87 Å. The Co(5)-F(1) bond length is 1.93 Å. The Co(5)-F(2) bond length is 1.98 Å. In the sixth Co site, Co(6) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(9) atom. The Co(6)-O(2) bond length is 1.93 Å. The Co(6)-O(3) bond length is 1.98 Å. The Co(6)-O(5) bond length is 2.06 Å. The Co(6)-O(6) bond length is 2.02 Å. The Co(6)-O(9) bond length is 1.82 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(2), one Co(5), and one Co(6) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(3), one Co(4), and one Co(6) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(6) atom to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Co(3), one Co(5), and one Co(6) atom to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(5) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(6) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(4) atom.