Li3MnF6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four equivalent F(1) atoms. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share faces with two equivalent Mn(1)F6 octahedra. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share faces with two equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Li(2) and one Mn(1) atom.
Li3MnF6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four equivalent F(1) atoms. There are two shorter (1.93 Å) and two longer (2.02 Å) Li(1)-F(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share faces with two equivalent Mn(1)F6 octahedra. Both Li(2)-F(2) bond lengths are 1.95 Å. All Li(2)-F(1) bond lengths are 1.98 Å. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share faces with two equivalent Li(2)F6 octahedra. Both Mn(1)-F(2) bond lengths are 1.85 Å. All Mn(1)-F(1) bond lengths are 2.07 Å. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Li(2) and one Mn(1) atom.