LiTiFeF6 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(1)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. 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 four equivalent Fe(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Fe site, Fe(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. 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 Ti(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 Ti(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Fe(2) atom.
LiTiFeF6 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(1)F6 octahedra, corners with six equivalent Ti(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. Both Li(1)-F(1) bond lengths are 2.14 Å. Both Li(1)-F(2) bond lengths are 2.01 Å. Both Li(1)-F(3) bond lengths are 2.18 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 four equivalent Fe(2)F6 octahedra, corners with six equivalent Li(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. Both Ti(1)-F(1) bond lengths are 2.03 Å. Both Ti(1)-F(2) bond lengths are 2.04 Å. Both Ti(1)-F(3) bond lengths are 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent F(2) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and edges with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe(1)-F(2) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. All Fe(2)-F(1) bond lengths are 2.08 Å. All Fe(2)-F(3) bond lengths are 2.11 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 Fe(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Fe(2) atom.