Mn3OF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one F(1), one F(14), one F(16), one F(23), one F(4), and one F(9) atom. In the second Mn site, Mn(2) is bonded to one O(4), one F(10), one F(19), one F(24), one F(8), and one F(9) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(12)OF5 octahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. In the third Mn site, Mn(3) is bonded to one O(1), one F(10), one F(13), one F(21), one F(22), and one F(24) atom to form MnOF5 octahedra that share corners with two equivalent Mn(9)F6 octahedra, corners with two equivalent Mn(8)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one F(11), one F(15), one F(17), one F(19), one F(5), and one F(7) atom. In the fifth Mn site, Mn(5) is bonded to one O(2), one F(16), one F(17), one F(3), one F(4), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(11)OF5 octahedra, and  an edgeedge with one Mn(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one F(15), one F(2), one F(22), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(10)OF5 octahedra,  an edgeedge with one Mn(3)OF5 octahedra, and  an edgeedge with one Mn(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(12), one F(2), one F(21), and one F(6) atom. In the eighth Mn site, Mn(8) is bonded to one O(2), one O(4), one F(10), one F(18), one F(22), and one F(3) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(6)O2F4 octahedra, corners with two equivalent Mn(2)OF5 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with two equivalent Mn(5)OF5 octahedra,  an edgeedge with one Mn(11)OF5 octahedra, and  an edgeedge with one Mn(12)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the ninth Mn site, Mn(9) is bonded to one F(11), one F(12), one F(13), one F(20), one F(21), and one F(23) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the tenth Mn site, Mn(10) is bonded to one O(3), one F(1), one F(14), one F(15), one F(2), and one F(5) atom to form MnOF5 octahedra that share corners with two equivalent Mn(6)O2F4 octahedra and  an edgeedge with one Mn(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the eleventh Mn site, Mn(11) is bonded to one O(3), one F(1), one F(16), one F(18), one F(3), and one F(6) atom to form MnOF5 octahedra that share corners with two equivalent Mn(5)OF5 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(10)OF5 octahedra, and  an edgeedge with one Mn(12)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the twelfth Mn site, Mn(12) is bonded to one O(4), one F(12), one F(18), one F(20), one F(6), and one F(8) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(9)F6 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra, and  an edgeedge with one Mn(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Mn(6), and one Mn(7) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(10), one Mn(11), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(12), one Mn(2), and one Mn(8) atom. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(10), and one Mn(11) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(6), and one Mn(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(5), and one Mn(8) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(10) and one Mn(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(7) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Mn(12) and one Mn(2) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(8) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(9) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one Mn(12), one Mn(7), and one Mn(9) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Mn(3) and one Mn(9) atom. In the fourteenth F site, F(14) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(10) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(6) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(11), and one Mn(5) atom. In the seventeenth F site, F(17) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(5) atom. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(8) atom. In the nineteenth F site, F(19) is bonded in a linear geometry to one Mn(2) and one Mn(4) atom. In the twentieth F site, F(20) is bonded in a water-like geometry to one Mn(12) and one Mn(9) atom. In the twenty-first F site, F(21) is bonded in a distorted bent 120 degrees geometry to one Mn(3), one Mn(7), and one Mn(9) atom. In the twenty-second F site, F(22) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(6), and one Mn(8) atom. In the twenty-third F site, F(23) is bonded in a linear geometry to one Mn(1) and one Mn(9) atom. In the twenty-fourth F site, F(24) is bonded in a water-like geometry to one Mn(2) and one Mn(3) atom.
Mn3OF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one F(1), one F(14), one F(16), one F(23), one F(4), and one F(9) atom. The Mn(1)-F(1) bond length is 2.42 Å. The Mn(1)-F(14) bond length is 2.10 Å. The Mn(1)-F(16) bond length is 2.51 Å. The Mn(1)-F(23) bond length is 2.04 Å. The Mn(1)-F(4) bond length is 2.09 Å. The Mn(1)-F(9) bond length is 2.15 Å. In the second Mn site, Mn(2) is bonded to one O(4), one F(10), one F(19), one F(24), one F(8), and one F(9) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(12)OF5 octahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. The Mn(2)-O(4) bond length is 1.91 Å. The Mn(2)-F(10) bond length is 2.38 Å. The Mn(2)-F(19) bond length is 2.02 Å. The Mn(2)-F(24) bond length is 2.02 Å. The Mn(2)-F(8) bond length is 2.00 Å. The Mn(2)-F(9) bond length is 1.92 Å. In the third Mn site, Mn(3) is bonded to one O(1), one F(10), one F(13), one F(21), one F(22), and one F(24) atom to form MnOF5 octahedra that share corners with two equivalent Mn(9)F6 octahedra, corners with two equivalent Mn(8)O2F4 octahedra,  an edgeedge with one Mn(6)O2F4 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. The Mn(3)-O(1) bond length is 1.88 Å. The Mn(3)-F(10) bond length is 1.96 Å. The Mn(3)-F(13) bond length is 2.14 Å. The Mn(3)-F(21) bond length is 1.97 Å. The Mn(3)-F(22) bond length is 2.16 Å. The Mn(3)-F(24) bond length is 1.93 Å. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one F(11), one F(15), one F(17), one F(19), one F(5), and one F(7) atom. The Mn(4)-F(11) bond length is 2.15 Å. The Mn(4)-F(15) bond length is 2.26 Å. The Mn(4)-F(17) bond length is 2.06 Å. The Mn(4)-F(19) bond length is 2.07 Å. The Mn(4)-F(5) bond length is 2.08 Å. The Mn(4)-F(7) bond length is 2.53 Å. In the fifth Mn site, Mn(5) is bonded to one O(2), one F(16), one F(17), one F(3), one F(4), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(11)OF5 octahedra, and  an edgeedge with one Mn(6)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Mn(5)-O(2) bond length is 1.93 Å. The Mn(5)-F(16) bond length is 1.99 Å. The Mn(5)-F(17) bond length is 2.00 Å. The Mn(5)-F(3) bond length is 2.29 Å. The Mn(5)-F(4) bond length is 1.91 Å. The Mn(5)-F(7) bond length is 2.09 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one F(15), one F(2), one F(22), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(10)OF5 octahedra,  an edgeedge with one Mn(3)OF5 octahedra, and  an edgeedge with one Mn(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Mn(6)-O(1) bond length is 1.92 Å. The Mn(6)-O(2) bond length is 1.93 Å. The Mn(6)-F(15) bond length is 2.14 Å. The Mn(6)-F(2) bond length is 2.04 Å. The Mn(6)-F(22) bond length is 2.18 Å. The Mn(6)-F(7) bond length is 1.93 Å. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(12), one F(2), one F(21), and one F(6) atom. The Mn(7)-O(1) bond length is 2.09 Å. The Mn(7)-O(3) bond length is 2.07 Å. The Mn(7)-F(12) bond length is 2.10 Å. The Mn(7)-F(2) bond length is 2.25 Å. The Mn(7)-F(21) bond length is 2.68 Å. The Mn(7)-F(6) bond length is 2.10 Å. In the eighth Mn site, Mn(8) is bonded to one O(2), one O(4), one F(10), one F(18), one F(22), and one F(3) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(6)O2F4 octahedra, corners with two equivalent Mn(2)OF5 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with two equivalent Mn(5)OF5 octahedra,  an edgeedge with one Mn(11)OF5 octahedra, and  an edgeedge with one Mn(12)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The Mn(8)-O(2) bond length is 2.05 Å. The Mn(8)-O(4) bond length is 2.11 Å. The Mn(8)-F(10) bond length is 2.11 Å. The Mn(8)-F(18) bond length is 2.14 Å. The Mn(8)-F(22) bond length is 2.02 Å. The Mn(8)-F(3) bond length is 2.29 Å. In the ninth Mn site, Mn(9) is bonded to one F(11), one F(12), one F(13), one F(20), one F(21), and one F(23) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. The Mn(9)-F(11) bond length is 1.90 Å. The Mn(9)-F(12) bond length is 2.38 Å. The Mn(9)-F(13) bond length is 1.89 Å. The Mn(9)-F(20) bond length is 1.89 Å. The Mn(9)-F(21) bond length is 2.04 Å. The Mn(9)-F(23) bond length is 2.00 Å. In the tenth Mn site, Mn(10) is bonded to one O(3), one F(1), one F(14), one F(15), one F(2), and one F(5) atom to form MnOF5 octahedra that share corners with two equivalent Mn(6)O2F4 octahedra and  an edgeedge with one Mn(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. The Mn(10)-O(3) bond length is 1.92 Å. The Mn(10)-F(1) bond length is 2.14 Å. The Mn(10)-F(14) bond length is 1.97 Å. The Mn(10)-F(15) bond length is 2.02 Å. The Mn(10)-F(2) bond length is 2.15 Å. The Mn(10)-F(5) bond length is 1.89 Å. In the eleventh Mn site, Mn(11) is bonded to one O(3), one F(1), one F(16), one F(18), one F(3), and one F(6) atom to form MnOF5 octahedra that share corners with two equivalent Mn(5)OF5 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(10)OF5 octahedra, and  an edgeedge with one Mn(12)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. The Mn(11)-O(3) bond length is 1.88 Å. The Mn(11)-F(1) bond length is 1.96 Å. The Mn(11)-F(16) bond length is 2.04 Å. The Mn(11)-F(18) bond length is 2.03 Å. The Mn(11)-F(3) bond length is 1.96 Å. The Mn(11)-F(6) bond length is 2.12 Å. In the twelfth Mn site, Mn(12) is bonded to one O(4), one F(12), one F(18), one F(20), one F(6), and one F(8) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(9)F6 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra, and  an edgeedge with one Mn(11)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. The Mn(12)-O(4) bond length is 1.89 Å. The Mn(12)-F(12) bond length is 1.99 Å. The Mn(12)-F(18) bond length is 2.17 Å. The Mn(12)-F(20) bond length is 2.08 Å. The Mn(12)-F(6) bond length is 2.24 Å. The Mn(12)-F(8) bond length is 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Mn(6), and one Mn(7) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(5), one Mn(6), and one Mn(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(10), one Mn(11), and one Mn(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(12), one Mn(2), and one Mn(8) atom. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(10), and one Mn(11) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(6), and one Mn(7) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(5), and one Mn(8) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one Mn(5) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mn(10) and one Mn(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mn(11), one Mn(12), and one Mn(7) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Mn(12) and one Mn(2) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one Mn(8) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(9) atom. In the twelfth F site, F(12) is bonded in a 3-coordinate geometry to one Mn(12), one Mn(7), and one Mn(9) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Mn(3) and one Mn(9) atom. In the fourteenth F site, F(14) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(10) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Mn(10), one Mn(4), and one Mn(6) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(11), and one Mn(5) atom. In the seventeenth F site, F(17) is bonded in a bent 120 degrees geometry to one Mn(4) and one Mn(5) atom. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to one Mn(11), one Mn(12), and one Mn(8) atom. In the nineteenth F site, F(19) is bonded in a linear geometry to one Mn(2) and one Mn(4) atom. In the twentieth F site, F(20) is bonded in a water-like geometry to one Mn(12) and one Mn(9) atom. In the twenty-first F site, F(21) is bonded in a distorted bent 120 degrees geometry to one Mn(3), one Mn(7), and one Mn(9) atom. In the twenty-second F site, F(22) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(6), and one Mn(8) atom. In the twenty-third F site, F(23) is bonded in a linear geometry to one Mn(1) and one Mn(9) atom. In the twenty-fourth F site, F(24) is bonded in a water-like geometry to one Mn(2) and one Mn(3) atom.