Li3MnF7 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(5), and one F(6) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(2)F6 octahedra and corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(5), one F(7), and one F(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one F(4), one F(5), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded to one F(10), one F(11), one F(12), and one F(7) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra, and  a cornercorner with one Li(6)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-67°. In the fifth Li site, Li(5) is bonded to one F(10), one F(13), one F(14), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and corners with two equivalent Li(6)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the sixth Li site, Li(6) is bonded to one F(11), one F(13), one F(14), and one F(3) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and corners with two equivalent Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(14), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form MnF6 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(6)F4 tetrahedra, and corners with two equivalent Li(1)F4 trigonal pyramids. In the second Mn site, Mn(2) is bonded to one F(1), one F(11), one F(12), one F(13), one F(8), and one F(9) atom to form MnF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra, corners with two equivalent Li(6)F4 tetrahedra, and  a cornercorner with one Li(1)F4 trigonal pyramid. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(6), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(3), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Li(3) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the seventh F site, F(7) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Li(4), and one Mn(1) atom. In the eighth F site, F(8) is bonded in a distorted linear geometry to one Li(2) and one Mn(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Li(5), and one Mn(2) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(4) and one Li(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(6), and one Mn(2) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(4) and one Mn(2) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(5), one Li(6), and one Mn(2) atom. In the fourteenth F site, F(14) is bonded in a trigonal planar geometry to one Li(5), one Li(6), and one Mn(1) atom.
Li3MnF7 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(5), and one F(6) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(2)F6 octahedra and corners with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. The Li(1)-F(1) bond length is 2.04 Å. The Li(1)-F(2) bond length is 1.94 Å. The Li(1)-F(5) bond length is 1.80 Å. The Li(1)-F(6) bond length is 1.95 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(5), one F(7), and one F(8) atom. The Li(2)-F(3) bond length is 2.06 Å. The Li(2)-F(4) bond length is 1.99 Å. The Li(2)-F(5) bond length is 1.82 Å. The Li(2)-F(7) bond length is 2.24 Å. The Li(2)-F(8) bond length is 1.97 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one F(4), one F(5), one F(7), and one F(9) atom. The Li(3)-F(4) bond length is 2.00 Å. The Li(3)-F(5) bond length is 1.80 Å. The Li(3)-F(7) bond length is 2.11 Å. The Li(3)-F(9) bond length is 1.97 Å. In the fourth Li site, Li(4) is bonded to one F(10), one F(11), one F(12), and one F(7) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  a cornercorner with one Li(5)F4 tetrahedra, and  a cornercorner with one Li(6)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-67°. The Li(4)-F(10) bond length is 1.78 Å. The Li(4)-F(11) bond length is 2.02 Å. The Li(4)-F(12) bond length is 2.01 Å. The Li(4)-F(7) bond length is 2.00 Å. In the fifth Li site, Li(5) is bonded to one F(10), one F(13), one F(14), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and corners with two equivalent Li(6)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. The Li(5)-F(10) bond length is 1.76 Å. The Li(5)-F(13) bond length is 1.92 Å. The Li(5)-F(14) bond length is 2.02 Å. The Li(5)-F(9) bond length is 1.90 Å. In the sixth Li site, Li(6) is bonded to one F(11), one F(13), one F(14), and one F(3) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  a cornercorner with one Li(4)F4 tetrahedra, and corners with two equivalent Li(5)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. The Li(6)-F(11) bond length is 2.01 Å. The Li(6)-F(13) bond length is 2.01 Å. The Li(6)-F(14) bond length is 2.02 Å. The Li(6)-F(3) bond length is 1.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(14), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form MnF6 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra, corners with two equivalent Li(6)F4 tetrahedra, and corners with two equivalent Li(1)F4 trigonal pyramids. The Mn(1)-F(14) bond length is 1.85 Å. The Mn(1)-F(2) bond length is 1.81 Å. The Mn(1)-F(3) bond length is 1.88 Å. The Mn(1)-F(4) bond length is 1.88 Å. The Mn(1)-F(6) bond length is 1.83 Å. The Mn(1)-F(7) bond length is 1.86 Å. In the second Mn site, Mn(2) is bonded to one F(1), one F(11), one F(12), one F(13), one F(8), and one F(9) atom to form MnF6 octahedra that share corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra, corners with two equivalent Li(6)F4 tetrahedra, and  a cornercorner with one Li(1)F4 trigonal pyramid. The Mn(2)-F(1) bond length is 1.80 Å. The Mn(2)-F(11) bond length is 1.87 Å. The Mn(2)-F(12) bond length is 1.81 Å. The Mn(2)-F(13) bond length is 1.89 Å. The Mn(2)-F(8) bond length is 1.85 Å. The Mn(2)-F(9) bond length is 1.89 Å. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(6), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(3), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Li(3) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the seventh F site, F(7) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Li(4), and one Mn(1) atom. In the eighth F site, F(8) is bonded in a distorted linear geometry to one Li(2) and one Mn(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Li(5), and one Mn(2) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(4) and one Li(5) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(6), and one Mn(2) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(4) and one Mn(2) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(5), one Li(6), and one Mn(2) atom. In the fourteenth F site, F(14) is bonded in a trigonal planar geometry to one Li(5), one Li(6), and one Mn(1) atom.