LiMnF4 crystallizes in the monoclinic P2/c 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(4) atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted MnF6 octahedra that share corners with four equivalent Li(2)F6 octahedra and corners with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. There are four 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(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom.
LiMnF4 crystallizes in the monoclinic P2/c 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(4) atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both Li(1)-F(1) bond lengths are 2.16 Å. Both Li(1)-F(2) bond lengths are 2.06 Å. Both Li(1)-F(4) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. Both Li(2)-F(1) bond lengths are 1.98 Å. Both Li(2)-F(3) bond lengths are 2.20 Å. Both Li(2)-F(4) bond lengths are 2.11 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. Both Mn(1)-F(1) bond lengths are 1.85 Å. Both Mn(1)-F(3) bond lengths are 1.88 Å. In the second Mn site, Mn(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted MnF6 octahedra that share corners with four equivalent Li(2)F6 octahedra and corners with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. Both Mn(2)-F(2) bond lengths are 1.87 Å. Both Mn(2)-F(3) bond lengths are 2.44 Å. Both Mn(2)-F(4) bond lengths are 1.86 Å. There are four 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(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom.