LiMnF3 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(10), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(3)F6 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, and  a cornercorner with one Li(3)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-60°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra and  a cornercorner with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-73°. In the third Li site, Li(3) is bonded to one F(10), one F(12), one F(13), and one F(8) atom to form LiF4 trigonal pyramids that share corners with three equivalent Mn(3)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, and  a cornercorner with one Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one F(14), one F(15), one F(5), and one F(7) atom. In the fifth Li site, Li(5) is bonded to one F(11), one F(13), one F(15), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(3)F6 octahedra, and  a cornercorner with one Li(3)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-69°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(14), one F(2), one F(7), one F(9), and two equivalent F(1) atoms to form distorted MnF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(3)F6 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(13), one F(3), one F(7), and one F(8) atom. In the third Mn site, Mn(3) is bonded to one F(2), one F(4), one F(8), one F(9), and two equivalent F(12) atoms to form distorted MnF6 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)F4 trigonal pyramids,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(3)F6 octahedra. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one F(12), one F(14), one F(15), one F(4), one F(6), and one F(9) atom. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one F(1), one F(11), one F(14), one F(5), one F(6), and one F(7) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Mn(5), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar 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 trigonal planar geometry to one Li(2), one Li(4), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(2), and one Mn(5) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one Mn(3) atom. In the ninth F site, F(9) is bonded to one Li(5), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of corner and edge-sharing FLiMn3 tetrahedra. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Mn(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(5), one Mn(2), and one Mn(5) atom. In the twelfth F site, F(12) is bonded to one Li(3), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one Mn(2) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(4), and one Mn(5) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(5), and one Mn(4) atom.
LiMnF3 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(10), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(3)F6 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, and  a cornercorner with one Li(3)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-60°. The Li(1)-F(10) bond length is 1.81 Å. The Li(1)-F(2) bond length is 1.87 Å. The Li(1)-F(3) bond length is 1.87 Å. The Li(1)-F(4) bond length is 1.87 Å. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra and  a cornercorner with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-73°. The Li(2)-F(1) bond length is 2.01 Å. The Li(2)-F(3) bond length is 1.84 Å. The Li(2)-F(5) bond length is 1.83 Å. The Li(2)-F(6) bond length is 1.92 Å. In the third Li site, Li(3) is bonded to one F(10), one F(12), one F(13), and one F(8) atom to form LiF4 trigonal pyramids that share corners with three equivalent Mn(3)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra, and  a cornercorner with one Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-65°. The Li(3)-F(10) bond length is 1.84 Å. The Li(3)-F(12) bond length is 1.96 Å. The Li(3)-F(13) bond length is 1.80 Å. The Li(3)-F(8) bond length is 1.90 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one F(14), one F(15), one F(5), and one F(7) atom. The Li(4)-F(14) bond length is 1.94 Å. The Li(4)-F(15) bond length is 1.86 Å. The Li(4)-F(5) bond length is 1.86 Å. The Li(4)-F(7) bond length is 1.87 Å. In the fifth Li site, Li(5) is bonded to one F(11), one F(13), one F(15), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(3)F6 octahedra, and  a cornercorner with one Li(3)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 56-69°. The Li(5)-F(11) bond length is 1.89 Å. The Li(5)-F(13) bond length is 1.82 Å. The Li(5)-F(15) bond length is 1.86 Å. The Li(5)-F(9) bond length is 1.98 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(14), one F(2), one F(7), one F(9), and two equivalent F(1) atoms to form distorted MnF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(3)F6 octahedra. The Mn(1)-F(14) bond length is 2.06 Å. The Mn(1)-F(2) bond length is 2.13 Å. The Mn(1)-F(7) bond length is 2.05 Å. The Mn(1)-F(9) bond length is 2.31 Å. There is one shorter (2.22 Å) and one longer (2.40 Å) Mn(1)-F(1) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(13), one F(3), one F(7), and one F(8) atom. The Mn(2)-F(10) bond length is 2.17 Å. The Mn(2)-F(11) bond length is 2.37 Å. The Mn(2)-F(13) bond length is 2.06 Å. The Mn(2)-F(3) bond length is 2.14 Å. The Mn(2)-F(7) bond length is 2.55 Å. The Mn(2)-F(8) bond length is 2.22 Å. In the third Mn site, Mn(3) is bonded to one F(2), one F(4), one F(8), one F(9), and two equivalent F(12) atoms to form distorted MnF6 octahedra that share  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)F4 trigonal pyramids,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(3)F6 octahedra. The Mn(3)-F(2) bond length is 2.17 Å. The Mn(3)-F(4) bond length is 2.12 Å. The Mn(3)-F(8) bond length is 2.08 Å. The Mn(3)-F(9) bond length is 2.30 Å. There is one shorter (2.24 Å) and one longer (2.28 Å) Mn(3)-F(12) bond length. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one F(12), one F(14), one F(15), one F(4), one F(6), and one F(9) atom. The Mn(4)-F(12) bond length is 2.39 Å. The Mn(4)-F(14) bond length is 2.43 Å. The Mn(4)-F(15) bond length is 2.03 Å. The Mn(4)-F(4) bond length is 2.10 Å. The Mn(4)-F(6) bond length is 2.14 Å. The Mn(4)-F(9) bond length is 2.20 Å. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one F(1), one F(11), one F(14), one F(5), one F(6), and one F(7) atom. The Mn(5)-F(1) bond length is 2.23 Å. The Mn(5)-F(11) bond length is 2.02 Å. The Mn(5)-F(14) bond length is 2.26 Å. The Mn(5)-F(5) bond length is 2.06 Å. The Mn(5)-F(6) bond length is 2.13 Å. The Mn(5)-F(7) bond length is 2.51 Å. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Mn(5), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar 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 trigonal planar geometry to one Li(2), one Li(4), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Mn(2), and one Mn(5) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one Mn(3) atom. In the ninth F site, F(9) is bonded to one Li(5), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of corner and edge-sharing FLiMn3 tetrahedra. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one Mn(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Li(5), one Mn(2), and one Mn(5) atom. In the twelfth F site, F(12) is bonded to one Li(3), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one Mn(2) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(4), and one Mn(5) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(5), and one Mn(4) atom.