LiTiMnF6 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 six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Li site, Li(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 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 47-50°. 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 Li(2)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. 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 Ti(1), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Mn(1) atom.
LiTiMnF6 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 six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li(1)-F(1) bond lengths are 2.05 Å. In the second Li site, Li(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 54-55°. All Li(2)-F(2) bond lengths are 2.05 Å. All Li(2)-F(3) bond lengths are 2.07 Å. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 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 47-50°. Both Ti(1)-F(1) bond lengths are 1.98 Å. Both Ti(1)-F(2) bond lengths are 2.02 Å. Both Ti(1)-F(3) bond lengths are 2.00 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 Li(2)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Both Mn(1)-F(1) bond lengths are 2.21 Å. Both Mn(1)-F(2) bond lengths are 2.13 Å. Both Mn(1)-F(3) bond lengths are 2.14 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 Ti(1), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Mn(1) atom.