Li2MnF6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(6) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second Li site, Li(2) is bonded to one F(1), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are six 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 trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom.
Li2MnF6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(6) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. The Li(1)-F(1) bond length is 2.27 Å. The Li(1)-F(5) bond length is 2.28 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(1)-F(2) bond length. There is one shorter (1.97 Å) and one longer (2.01 Å) Li(1)-F(6) bond length. In the second Li site, Li(2) is bonded to one F(1), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. The Li(2)-F(1) bond length is 2.01 Å. The Li(2)-F(5) bond length is 2.02 Å. There is one shorter (2.12 Å) and one longer (2.26 Å) Li(2)-F(3) bond length. There is one shorter (2.12 Å) and one longer (2.14 Å) Li(2)-F(4) bond length. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. The Mn(1)-F(1) bond length is 1.84 Å. The Mn(1)-F(2) bond length is 1.86 Å. The Mn(1)-F(3) bond length is 1.83 Å. The Mn(1)-F(4) bond length is 1.84 Å. The Mn(1)-F(5) bond length is 1.84 Å. The Mn(1)-F(6) bond length is 1.87 Å. There are six 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 trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Li(2) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom.