LiTiH6(OF3)2 crystallizes in the trigonal P3 space group. Li(1) is bonded to one O(1) and three equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 33°. Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted TiF6 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one F(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1) and three equivalent H(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent H(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one H(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(2) atom.
LiTiH6(OF3)2 crystallizes in the trigonal P3 space group. Li(1) is bonded to one O(1) and three equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Li(1)-O(1) bond length is 2.08 Å. All Li(1)-F(2) bond lengths are 1.87 Å. Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted TiF6 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra. All Ti(1)-F(1) bond lengths are 1.96 Å. All Ti(1)-F(2) bond lengths are 2.07 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(1) atom. The H(1)-O(1) bond length is 1.06 Å. The H(1)-F(1) bond length is 1.38 Å. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one F(2) atom. The H(2)-O(2) bond length is 1.03 Å. The H(2)-F(2) bond length is 1.48 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(1) and three equivalent H(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to three equivalent H(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ti(1) and one H(1) atom. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(2) atom.