LiMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. 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 two equivalent Fe(2)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Fe site, Fe(2) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 53°. 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 Mn(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom.
LiMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. 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 two equivalent Fe(2)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. Both Li(1)-F(1) bond lengths are 2.03 Å. Both Li(1)-F(2) bond lengths are 2.19 Å. Both Li(1)-F(3) bond lengths are 2.11 Å. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Both Mn(1)-F(1) bond lengths are 2.20 Å. Both Mn(1)-F(2) bond lengths are 2.13 Å. Both Mn(1)-F(3) bond lengths are 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. All Fe(1)-F(2) bond lengths are 1.96 Å. All Fe(1)-F(3) bond lengths are 1.96 Å. In the second Fe site, Fe(2) is bonded to six equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe(2)-F(1) bond lengths are 1.96 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 Mn(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom.