LiMn2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(10), one F(3), one F(4), and one F(9) atom to form LiOF5 octahedra that share corners with four equivalent Mn(3)OF5 octahedra, corners with four equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the second Li site, Li(2) is bonded to one O(2), one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form LiOF5 octahedra that share corners with four equivalent Mn(1)OF5 octahedra, corners with four equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(3)OF5 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one F(1), one F(10), one F(2), one F(5), and one F(8) atom to form MnOF5 octahedra that share corners with four equivalent Li(2)OF5 octahedra, corners with four equivalent Mn(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form MnOF5 octahedra that share corners with four equivalent Li(2)OF5 octahedra, corners with four equivalent Mn(4)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third Mn site, Mn(3) is bonded to one O(2), one F(1), one F(10), one F(3), one F(4), and one F(5) atom to form MnOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fourth Mn site, Mn(4) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form MnOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(2)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one Mn(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(3) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(1), and one Mn(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one Mn(2), and one Mn(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one Mn(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one Mn(4) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom.
LiMn2OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(10), one F(3), one F(4), and one F(9) atom to form LiOF5 octahedra that share corners with four equivalent Mn(3)OF5 octahedra, corners with four equivalent Mn(4)OF5 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. The Li(1)-O(1) bond length is 2.13 Å. The Li(1)-F(1) bond length is 2.05 Å. The Li(1)-F(10) bond length is 2.18 Å. The Li(1)-F(3) bond length is 2.06 Å. The Li(1)-F(4) bond length is 1.99 Å. The Li(1)-F(9) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(2), one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form LiOF5 octahedra that share corners with four equivalent Mn(1)OF5 octahedra, corners with four equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(3)OF5 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. The Li(2)-O(2) bond length is 2.09 Å. The Li(2)-F(2) bond length is 2.01 Å. The Li(2)-F(5) bond length is 2.11 Å. The Li(2)-F(6) bond length is 2.14 Å. The Li(2)-F(7) bond length is 2.09 Å. The Li(2)-F(8) bond length is 2.03 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one F(1), one F(10), one F(2), one F(5), and one F(8) atom to form MnOF5 octahedra that share corners with four equivalent Li(2)OF5 octahedra, corners with four equivalent Mn(3)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Mn(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. The Mn(1)-O(2) bond length is 1.86 Å. The Mn(1)-F(1) bond length is 2.08 Å. The Mn(1)-F(10) bond length is 1.98 Å. The Mn(1)-F(2) bond length is 1.99 Å. The Mn(1)-F(5) bond length is 1.95 Å. The Mn(1)-F(8) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form MnOF5 octahedra that share corners with four equivalent Li(2)OF5 octahedra, corners with four equivalent Mn(4)OF5 octahedra,  an edgeedge with one Li(1)OF5 octahedra, and  an edgeedge with one Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Mn(2)-O(1) bond length is 1.85 Å. The Mn(2)-F(2) bond length is 2.12 Å. The Mn(2)-F(6) bond length is 1.97 Å. The Mn(2)-F(7) bond length is 1.95 Å. The Mn(2)-F(8) bond length is 1.95 Å. The Mn(2)-F(9) bond length is 2.24 Å. In the third Mn site, Mn(3) is bonded to one O(2), one F(1), one F(10), one F(3), one F(4), and one F(5) atom to form MnOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. The Mn(3)-O(2) bond length is 1.85 Å. The Mn(3)-F(1) bond length is 1.95 Å. The Mn(3)-F(10) bond length is 1.98 Å. The Mn(3)-F(3) bond length is 1.97 Å. The Mn(3)-F(4) bond length is 2.08 Å. The Mn(3)-F(5) bond length is 2.19 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form MnOF5 octahedra that share corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(2)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. The Mn(4)-O(1) bond length is 1.85 Å. The Mn(4)-F(3) bond length is 2.13 Å. The Mn(4)-F(4) bond length is 2.02 Å. The Mn(4)-F(6) bond length is 2.01 Å. The Mn(4)-F(7) bond length is 2.06 Å. The Mn(4)-F(9) bond length is 1.95 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one Mn(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(3) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(1), and one Mn(3) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(2), one Mn(2), and one Mn(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one Mn(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(2), and one Mn(4) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom.