MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(3), one F(5), and one F(6) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Co(1)O3F3 octahedra, corners with two equivalent Co(2)O3F3 octahedra,  a cornercorner with one Co(5)O3F2 trigonal bipyramid,  an edgeedge with one Co(5)O3F2 trigonal bipyramid, and faces with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(5), one O(6), one F(1), one F(2), and one F(5) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(4)O3F2 trigonal bipyramids, corners with three equivalent Co(5)O3F2 trigonal bipyramids,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(6), one F(1), one F(4), and one F(6) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(4)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(4), one F(3), one F(5), and one F(6) atom to form CoO3F3 octahedra that share corners with three equivalent Co(5)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(3), one O(5), one O(6), one F(2), and one F(4) atom to form distorted CoO3F2 trigonal bipyramids that share corners with three equivalent Co(1)O3F3 octahedra, corners with three equivalent Co(2)O3F3 octahedra, and  an edgeedge with one Co(5)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-54°. In the fifth Co site, Co(5) is bonded to one O(1), one O(4), one O(5), one F(2), and one F(3) atom to form distorted CoO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Co(1)O3F3 octahedra, corners with three equivalent Co(3)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-73°. In the sixth Co site, Co(6) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(3), and one F(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Co(1), one Co(4), and one Co(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one Co(2), and one Co(3) atom.
MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(3), one F(5), and one F(6) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Co(1)O3F3 octahedra, corners with two equivalent Co(2)O3F3 octahedra,  a cornercorner with one Co(5)O3F2 trigonal bipyramid,  an edgeedge with one Co(5)O3F2 trigonal bipyramid, and faces with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. The Mg(1)-O(1) bond length is 2.31 Å. The Mg(1)-O(2) bond length is 2.15 Å. The Mg(1)-O(4) bond length is 1.99 Å. The Mg(1)-F(3) bond length is 1.95 Å. The Mg(1)-F(5) bond length is 2.03 Å. The Mg(1)-F(6) bond length is 2.00 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(6), one F(1), one F(2), and one F(5) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(4)O3F2 trigonal bipyramids, corners with three equivalent Co(5)O3F2 trigonal bipyramids,  an edgeedge with one Co(2)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. The Co(1)-O(1) bond length is 1.91 Å. The Co(1)-O(5) bond length is 1.96 Å. The Co(1)-O(6) bond length is 1.96 Å. The Co(1)-F(1) bond length is 1.97 Å. The Co(1)-F(2) bond length is 2.29 Å. The Co(1)-F(5) bond length is 2.14 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(6), one F(1), one F(4), and one F(6) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(4)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-45°. The Co(2)-O(2) bond length is 1.91 Å. The Co(2)-O(3) bond length is 1.98 Å. The Co(2)-O(6) bond length is 1.92 Å. The Co(2)-F(1) bond length is 1.98 Å. The Co(2)-F(4) bond length is 2.23 Å. The Co(2)-F(6) bond length is 2.17 Å. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(4), one F(3), one F(5), and one F(6) atom to form CoO3F3 octahedra that share corners with three equivalent Co(5)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The Co(3)-O(1) bond length is 2.00 Å. The Co(3)-O(2) bond length is 2.00 Å. The Co(3)-O(4) bond length is 2.06 Å. The Co(3)-F(3) bond length is 2.17 Å. The Co(3)-F(5) bond length is 2.04 Å. The Co(3)-F(6) bond length is 2.05 Å. In the fourth Co site, Co(4) is bonded to one O(3), one O(5), one O(6), one F(2), and one F(4) atom to form distorted CoO3F2 trigonal bipyramids that share corners with three equivalent Co(1)O3F3 octahedra, corners with three equivalent Co(2)O3F3 octahedra, and  an edgeedge with one Co(5)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-54°. The Co(4)-O(3) bond length is 1.85 Å. The Co(4)-O(5) bond length is 1.96 Å. The Co(4)-O(6) bond length is 1.93 Å. The Co(4)-F(2) bond length is 2.10 Å. The Co(4)-F(4) bond length is 2.11 Å. In the fifth Co site, Co(5) is bonded to one O(1), one O(4), one O(5), one F(2), and one F(3) atom to form distorted CoO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Co(1)O3F3 octahedra, corners with three equivalent Co(3)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(4)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-73°. The Co(5)-O(1) bond length is 1.96 Å. The Co(5)-O(4) bond length is 1.90 Å. The Co(5)-O(5) bond length is 1.85 Å. The Co(5)-F(2) bond length is 1.94 Å. The Co(5)-F(3) bond length is 2.17 Å. In the sixth Co site, Co(6) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(3), and one F(4) atom. The Co(6)-O(2) bond length is 1.98 Å. The Co(6)-O(3) bond length is 1.92 Å. The Co(6)-O(4) bond length is 2.01 Å. The Co(6)-F(3) bond length is 2.29 Å. The Co(6)-F(4) bond length is 2.06 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted tetrahedral geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one Co(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Co(1), one Co(4), and one Co(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one Co(2), and one Co(3) atom.