LiTiH6(OF3)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Ti(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(2) atom. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(3) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(1) atom. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one H(3) 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(1) atom. In the third F site, F(3) 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 monoclinic C2 space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Li(1)-F(1) bond lengths are 2.28 Å. Both Li(1)-F(2) bond lengths are 2.07 Å. Both Li(1)-F(3) bond lengths are 2.04 Å. Ti(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Both Ti(1)-F(1) bond lengths are 1.97 Å. Both Ti(1)-F(2) bond lengths are 2.01 Å. Both Ti(1)-F(3) bond lengths are 2.02 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one F(2) atom. The H(1)-O(1) bond length is 1.03 Å. The H(1)-F(2) bond length is 1.46 Å. In the second H site, H(2) is bonded in a linear geometry to one O(1) and one F(3) atom. The H(2)-O(1) bond length is 1.03 Å. The H(2)-F(3) bond length is 1.46 Å. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one F(1) atom. The H(3)-O(1) bond length is 1.02 Å. The H(3)-F(1) bond length is 1.47 Å. O(1) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one H(3) 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(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(2) atom.