MgMn6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form MgO3F3 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, edges with two equivalent Mn(4)O3F3 octahedra, edges with two equivalent Mn(5)O3F3 octahedra, and faces with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-52°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form distorted MnO3F3 octahedra that share corners with four equivalent Mn(4)O3F3 octahedra, corners with four equivalent Mn(5)O3F3 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 34-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(6), one F(1), one F(3), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Mn(5)O3F3 octahedra, corners with four equivalent Mn(6)O3F3 octahedra, and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-67°. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(4), one F(5), and one F(6) atom. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), one O(5), one F(2), one F(4), and one F(6) atom to form distorted MnO3F3 octahedra that share corners with four equivalent Mn(1)O3F3 octahedra,  an edgeedge with one Mn(5)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one O(6), one F(1), one F(2), and one F(3) atom to form distorted MnO3F3 octahedra that share corners with four equivalent Mn(1)O3F3 octahedra, corners with four equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-67°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OMgMn3 trigonal pyramids that share  a cornercorner with one O(5)MgMn3 trigonal pyramid,  an edgeedge with one O(5)MgMn3 trigonal pyramid, and  an edgeedge with one F(1)MgMn3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(1), one Mn(4), and one Mn(5) atom to form OMgMn3 trigonal pyramids that share  a cornercorner with one O(2)MgMn3 trigonal pyramid,  a cornercorner with one F(1)MgMn3 trigonal pyramid,  an edgeedge with one O(2)MgMn3 trigonal pyramid, and  an edgeedge with one F(1)MgMn3 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted FMgMn3 trigonal pyramids that share  a cornercorner with one O(5)MgMn3 trigonal pyramid,  an edgeedge with one O(2)MgMn3 trigonal pyramid, and  an edgeedge with one O(5)MgMn3 trigonal pyramid. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom.
MgMn6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form MgO3F3 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, edges with two equivalent Mn(4)O3F3 octahedra, edges with two equivalent Mn(5)O3F3 octahedra, and faces with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-52°. The Mg(1)-O(2) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 1.97 Å. The Mg(1)-O(6) bond length is 2.10 Å. The Mg(1)-F(1) bond length is 2.04 Å. The Mg(1)-F(2) bond length is 1.92 Å. The Mg(1)-F(6) bond length is 2.05 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form distorted MnO3F3 octahedra that share corners with four equivalent Mn(4)O3F3 octahedra, corners with four equivalent Mn(5)O3F3 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 34-57°. The Mn(1)-O(2) bond length is 2.01 Å. The Mn(1)-O(5) bond length is 2.02 Å. The Mn(1)-O(6) bond length is 2.06 Å. The Mn(1)-F(1) bond length is 2.10 Å. The Mn(1)-F(2) bond length is 2.32 Å. The Mn(1)-F(6) bond length is 2.22 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(6), one F(1), one F(3), and one F(5) atom to form MnO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with four equivalent Mn(5)O3F3 octahedra, corners with four equivalent Mn(6)O3F3 octahedra, and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 33-67°. The Mn(2)-O(1) bond length is 1.95 Å. The Mn(2)-O(3) bond length is 2.07 Å. The Mn(2)-O(6) bond length is 2.11 Å. The Mn(2)-F(1) bond length is 2.38 Å. The Mn(2)-F(3) bond length is 2.27 Å. The Mn(2)-F(5) bond length is 2.15 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one F(4), one F(5), and one F(6) atom. The Mn(3)-O(1) bond length is 2.02 Å. The Mn(3)-O(2) bond length is 2.08 Å. The Mn(3)-O(4) bond length is 2.08 Å. The Mn(3)-F(4) bond length is 2.36 Å. The Mn(3)-F(5) bond length is 2.12 Å. The Mn(3)-F(6) bond length is 2.72 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(4), one O(5), one F(2), one F(4), and one F(6) atom to form distorted MnO3F3 octahedra that share corners with four equivalent Mn(1)O3F3 octahedra,  an edgeedge with one Mn(5)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. The Mn(4)-O(2) bond length is 2.02 Å. The Mn(4)-O(4) bond length is 1.91 Å. The Mn(4)-O(5) bond length is 1.99 Å. The Mn(4)-F(2) bond length is 2.33 Å. The Mn(4)-F(4) bond length is 2.15 Å. The Mn(4)-F(6) bond length is 2.13 Å. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one O(6), one F(1), one F(2), and one F(3) atom to form distorted MnO3F3 octahedra that share corners with four equivalent Mn(1)O3F3 octahedra, corners with four equivalent Mn(2)O3F3 octahedra,  an edgeedge with one Mn(4)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-67°. The Mn(5)-O(3) bond length is 2.00 Å. The Mn(5)-O(5) bond length is 2.08 Å. The Mn(5)-O(6) bond length is 2.05 Å. The Mn(5)-F(1) bond length is 2.27 Å. The Mn(5)-F(2) bond length is 2.30 Å. The Mn(5)-F(3) bond length is 2.10 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. The Mn(6)-O(1) bond length is 1.98 Å. The Mn(6)-O(3) bond length is 1.92 Å. The Mn(6)-O(4) bond length is 1.94 Å. The Mn(6)-F(3) bond length is 2.09 Å. The Mn(6)-F(4) bond length is 2.06 Å. The Mn(6)-F(5) bond length is 2.32 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the second O site, O(2) is bonded to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OMgMn3 trigonal pyramids that share  a cornercorner with one O(5)MgMn3 trigonal pyramid,  an edgeedge with one O(5)MgMn3 trigonal pyramid, and  an edgeedge with one F(1)MgMn3 trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the fifth O site, O(5) is bonded to one Mg(1), one Mn(1), one Mn(4), and one Mn(5) atom to form OMgMn3 trigonal pyramids that share  a cornercorner with one O(2)MgMn3 trigonal pyramid,  a cornercorner with one F(1)MgMn3 trigonal pyramid,  an edgeedge with one O(2)MgMn3 trigonal pyramid, and  an edgeedge with one F(1)MgMn3 trigonal pyramid. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Mn(1), one Mn(2), and one Mn(5) atom to form distorted FMgMn3 trigonal pyramids that share  a cornercorner with one O(5)MgMn3 trigonal pyramid,  an edgeedge with one O(2)MgMn3 trigonal pyramid, and  an edgeedge with one O(5)MgMn3 trigonal pyramid. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(1), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(1), one Mn(3), and one Mn(4) atom.