LiMn6O5F7 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one F(5), and one F(7) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(5), one F(2), one F(4), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(4), one F(3), one F(6), and one F(7) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(5)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(4), and one Mn(6) atom.
LiMn6O5F7 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one F(5), and one F(7) atom. The Li(1)-O(1) bond length is 1.91 Å. The Li(1)-O(3) bond length is 1.94 Å. The Li(1)-F(5) bond length is 1.85 Å. The Li(1)-F(7) bond length is 1.86 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one F(1), one F(5), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. The Mn(1)-O(1) bond length is 2.12 Å. The Mn(1)-O(4) bond length is 2.03 Å. The Mn(1)-F(1) bond length is 2.14 Å. The Mn(1)-F(5) bond length is 2.10 Å. The Mn(1)-F(6) bond length is 2.07 Å. The Mn(1)-F(7) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(5) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Mn(2)-O(1) bond length is 2.01 Å. The Mn(2)-O(2) bond length is 1.96 Å. The Mn(2)-O(3) bond length is 2.02 Å. The Mn(2)-F(1) bond length is 2.16 Å. The Mn(2)-F(4) bond length is 2.05 Å. The Mn(2)-F(5) bond length is 2.39 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. The Mn(3)-O(1) bond length is 2.10 Å. The Mn(3)-O(4) bond length is 2.07 Å. The Mn(3)-O(5) bond length is 2.09 Å. The Mn(3)-F(2) bond length is 2.26 Å. The Mn(3)-F(3) bond length is 2.20 Å. The Mn(3)-F(4) bond length is 2.20 Å. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(5), one F(2), one F(4), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. The Mn(4)-O(2) bond length is 1.94 Å. The Mn(4)-O(5) bond length is 1.95 Å. The Mn(4)-F(2) bond length is 2.23 Å. The Mn(4)-F(4) bond length is 2.06 Å. The Mn(4)-F(6) bond length is 2.14 Å. The Mn(4)-F(7) bond length is 2.09 Å. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(6)O3F3 octahedra, corners with three equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(3)O3F3 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. The Mn(5)-O(3) bond length is 1.97 Å. The Mn(5)-O(5) bond length is 1.94 Å. The Mn(5)-F(1) bond length is 2.04 Å. The Mn(5)-F(2) bond length is 2.13 Å. The Mn(5)-F(3) bond length is 2.03 Å. The Mn(5)-F(5) bond length is 2.24 Å. In the sixth Mn site, Mn(6) is bonded to one O(2), one O(3), one O(4), one F(3), one F(6), and one F(7) atom to form distorted MnO3F3 octahedra that share corners with two equivalent Mn(5)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra, and  an edgeedge with one Mn(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Mn(6)-O(2) bond length is 1.99 Å. The Mn(6)-O(3) bond length is 1.99 Å. The Mn(6)-O(4) bond length is 1.95 Å. The Mn(6)-F(3) bond length is 2.04 Å. The Mn(6)-F(6) bond length is 2.11 Å. The Mn(6)-F(7) bond length is 2.47 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(2), one Mn(5), and one Mn(6) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one Mn(5) atom. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(4), and one Mn(6) atom.