Li2Mn2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-21°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(7) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 16-34°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(4), one F(7), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Li(2)F6 octahedra,  a cornercorner with one Li(1)F5 square pyramid,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-22°. In the second Mn site, Mn(2) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-34°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted square co-planar geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Mn(1), and one Mn(2) atom.
Li2Mn2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-21°. The Li(1)-F(1) bond length is 1.92 Å. The Li(1)-F(2) bond length is 2.42 Å. The Li(1)-F(4) bond length is 2.01 Å. The Li(1)-F(5) bond length is 1.95 Å. The Li(1)-F(6) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(7) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 16-34°. The Li(2)-F(1) bond length is 2.04 Å. The Li(2)-F(2) bond length is 2.40 Å. The Li(2)-F(5) bond length is 1.91 Å. The Li(2)-F(6) bond length is 2.03 Å. There is one shorter (2.13 Å) and one longer (2.30 Å) Li(2)-F(7) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(4), one F(7), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Li(2)F6 octahedra,  a cornercorner with one Li(1)F5 square pyramid,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-22°. The Mn(1)-F(1) bond length is 1.94 Å. The Mn(1)-F(2) bond length is 2.13 Å. The Mn(1)-F(4) bond length is 1.98 Å. The Mn(1)-F(7) bond length is 2.09 Å. There is one shorter (2.09 Å) and one longer (2.34 Å) Mn(1)-F(3) bond length. In the second Mn site, Mn(2) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra,  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-34°. The Mn(2)-F(2) bond length is 2.05 Å. The Mn(2)-F(3) bond length is 2.01 Å. The Mn(2)-F(4) bond length is 2.18 Å. The Mn(2)-F(5) bond length is 1.94 Å. The Mn(2)-F(6) bond length is 1.91 Å. The Mn(2)-F(7) bond length is 2.12 Å. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted square co-planar geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Mn(1), and one Mn(2) atom.