LiMn6O5F7 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(5), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form LiOF5 octahedra that share  a cornercorner with one Mn(4)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and  a faceface with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. 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 Li(1)OF5 octahedra, corners with two equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-65°. 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 MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(1)OF5 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 44-65°. 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,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. 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  a cornercorner with one Li(1)OF5 octahedra, 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  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom. 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 MnO3F3 octahedra that share corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Li(1)OF5 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 48-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. 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 in a 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(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), 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 distorted see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Mn(1), one Mn(4), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom.
LiMn6O5F7 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(5), one F(1), one F(2), one F(3), one F(4), and one F(6) atom to form LiOF5 octahedra that share  a cornercorner with one Mn(4)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and  a faceface with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. The Li(1)-O(5) bond length is 2.22 Å. The Li(1)-F(1) bond length is 2.06 Å. The Li(1)-F(2) bond length is 1.99 Å. The Li(1)-F(3) bond length is 1.93 Å. The Li(1)-F(4) bond length is 1.94 Å. The Li(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(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 Li(1)OF5 octahedra, corners with two equivalent Mn(3)O3F3 octahedra, corners with three equivalent Mn(2)O3F3 octahedra, corners with three equivalent Mn(6)O3F3 octahedra, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-65°. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(4) bond length is 2.07 Å. The Mn(1)-F(1) bond length is 2.23 Å. The Mn(1)-F(5) bond length is 2.08 Å. The Mn(1)-F(6) bond length is 2.22 Å. The Mn(1)-F(7) bond length is 2.09 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 MnO3F3 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(1)OF5 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 44-65°. The Mn(2)-O(1) bond length is 1.97 Å. The Mn(2)-O(2) bond length is 1.93 Å. The Mn(2)-O(3) bond length is 1.98 Å. The Mn(2)-F(1) bond length is 2.37 Å. The Mn(2)-F(4) bond length is 2.08 Å. The Mn(2)-F(5) bond length is 2.19 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,  an edgeedge with one Mn(2)O3F3 octahedra,  an edgeedge with one Mn(6)O3F3 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. The Mn(3)-O(1) bond length is 2.04 Å. The Mn(3)-O(4) bond length is 2.04 Å. The Mn(3)-O(5) bond length is 2.01 Å. The Mn(3)-F(2) bond length is 2.18 Å. The Mn(3)-F(3) bond length is 2.25 Å. The Mn(3)-F(4) bond length is 2.23 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  a cornercorner with one Li(1)OF5 octahedra, 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  a faceface with one Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 40-59°. The Mn(4)-O(2) bond length is 1.92 Å. The Mn(4)-O(5) bond length is 2.02 Å. The Mn(4)-F(2) bond length is 2.18 Å. The Mn(4)-F(4) bond length is 2.19 Å. The Mn(4)-F(6) bond length is 2.19 Å. The Mn(4)-F(7) bond length is 2.06 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(3), one O(5), one F(1), one F(2), one F(3), and one F(5) atom. The Mn(5)-O(3) bond length is 1.89 Å. The Mn(5)-O(5) bond length is 1.95 Å. The Mn(5)-F(1) bond length is 2.13 Å. The Mn(5)-F(2) bond length is 2.42 Å. The Mn(5)-F(3) bond length is 2.16 Å. The Mn(5)-F(5) bond length is 2.08 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 MnO3F3 octahedra that share corners with three equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Li(1)OF5 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 48-56°. The Mn(6)-O(2) bond length is 1.97 Å. The Mn(6)-O(3) bond length is 1.94 Å. The Mn(6)-O(4) bond length is 1.96 Å. The Mn(6)-F(3) bond length is 2.11 Å. The Mn(6)-F(6) bond length is 2.28 Å. The Mn(6)-F(7) bond length is 2.21 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. 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 in a 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(1), one Mn(3), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), 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 distorted see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(5), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Mn(1), one Mn(4), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one Mn(6) atom.