LiTiH6(OF3)2 crystallizes in the trigonal P321 space group. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share faces with two equivalent Ti(1)F6 pentagonal pyramids. Ti(1) is bonded to six equivalent F(1) atoms to form distorted TiF6 pentagonal pyramids that share faces with two equivalent Li(1)F6 pentagonal pyramids. H(1) 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 three equivalent H(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(1) atom.
LiTiH6(OF3)2 crystallizes in the trigonal P321 space group. Li(1) is bonded to six equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share faces with two equivalent Ti(1)F6 pentagonal pyramids. All Li(1)-F(1) bond lengths are 2.12 Å. Ti(1) is bonded to six equivalent F(1) atoms to form distorted TiF6 pentagonal pyramids that share faces with two equivalent Li(1)F6 pentagonal pyramids. All Ti(1)-F(1) bond lengths are 1.99 Å. 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 1.03 Å. The H(1)-F(1) bond length is 1.44 Å. O(1) is bonded in a trigonal non-coplanar geometry to three equivalent H(1) atoms. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one H(1) atom.