MgCo6(O3F)3 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent F(2) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), one F(1), and one F(2) atom to form edge-sharing CoO4F2 octahedra. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), and two equivalent Co(4) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Co(1) atom.
MgCo6(O3F)3 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent F(2) atoms. Both Mg(1)-O(3) bond lengths are 2.05 Å. Both Mg(1)-F(2) bond lengths are 1.83 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), one F(1), and one F(2) atom to form edge-sharing CoO4F2 octahedra. The Co(1)-O(1) bond length is 1.95 Å. The Co(1)-O(4) bond length is 1.93 Å. Both Co(1)-O(2) bond lengths are 1.89 Å. The Co(1)-F(1) bond length is 1.98 Å. The Co(1)-F(2) bond length is 2.00 Å. In the second Co site, Co(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Co(2)-O(1) bond lengths are 1.80 Å. Both Co(2)-O(3) bond lengths are 1.93 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. The Co(3)-O(4) bond length is 1.88 Å. All Co(3)-O(2) bond lengths are 1.89 Å. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Co(4)-O(1) bond length is 1.94 Å. Both Co(4)-O(2) bond lengths are 1.87 Å. Both Co(4)-O(3) bond lengths are 2.10 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Co(2), and two equivalent Co(4) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(3) and two equivalent Co(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to two equivalent Co(1) atoms. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Co(1) atom.