CaTiH6(OF3)2 crystallizes in the monoclinic C2 space group. Ca(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CaF6 pentagonal pyramids that share corners with two equivalent Ti(1)F6 pentagonal pyramids and edges with two equivalent Ti(1)F6 pentagonal pyramids. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted TiF6 pentagonal pyramids that share corners with two equivalent Ca(1)F6 pentagonal pyramids and edges with two equivalent Ca(1)F6 pentagonal pyramids. 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 bent 150 degrees geometry to one O(1) and one F(3) atom. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one F(1) atom. O(1) is bonded in a trigonal planar 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 T-shaped geometry to one Ca(1), one Ti(1), and one H(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one H(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one H(2) atom.
CaTiH6(OF3)2 crystallizes in the monoclinic C2 space group. Ca(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted CaF6 pentagonal pyramids that share corners with two equivalent Ti(1)F6 pentagonal pyramids and edges with two equivalent Ti(1)F6 pentagonal pyramids. Both Ca(1)-F(1) bond lengths are 2.31 Å. Both Ca(1)-F(2) bond lengths are 2.29 Å. Both Ca(1)-F(3) bond lengths are 2.33 Å. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted TiF6 pentagonal pyramids that share corners with two equivalent Ca(1)F6 pentagonal pyramids and edges with two equivalent Ca(1)F6 pentagonal pyramids. Both Ti(1)-F(1) bond lengths are 2.09 Å. Both Ti(1)-F(2) bond lengths are 2.20 Å. Both Ti(1)-F(3) bond lengths are 2.17 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 1.06 Å. The H(1)-F(2) bond length is 1.35 Å. In the second H site, H(2) is bonded in a bent 150 degrees geometry to one O(1) and one F(3) atom. The H(2)-O(1) bond length is 1.05 Å. The H(2)-F(3) bond length is 1.40 Å. In the third H site, H(3) is bonded in a distorted bent 150 degrees geometry to one O(1) and one F(1) atom. The H(3)-O(1) bond length is 1.01 Å. The H(3)-F(1) bond length is 1.60 Å. O(1) is bonded in a trigonal planar 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 T-shaped geometry to one Ca(1), one Ti(1), and one H(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one H(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one H(2) atom.