Li2MnF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, and  an edgeedge with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Mn site, Mn(2) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) 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(1) atom.
Li2MnF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, and  an edgeedge with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. Both Li(1)-F(1) bond lengths are 2.10 Å. Both Li(1)-F(2) bond lengths are 2.06 Å. Both Li(1)-F(3) bond lengths are 1.96 Å. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. Both Li(2)-F(1) bond lengths are 1.93 Å. Both Li(2)-F(2) bond lengths are 1.99 Å. Both Li(2)-F(3) bond lengths are 2.08 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. All Mn(1)-F(2) bond lengths are 1.82 Å. All Mn(1)-F(3) bond lengths are 1.81 Å. In the second Mn site, Mn(2) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(2)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn(2)-F(1) bond lengths are 1.81 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) 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(1) atom.