CaTiF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(2), two equivalent F(1), and four equivalent F(3) atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent Ti(1)F6 octahedra, edges with two equivalent Ti(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-38°. 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 two equivalent Ti(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Ca(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom.
CaTiF5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded to one F(2), two equivalent F(1), and four equivalent F(3) atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent Ti(1)F6 octahedra, edges with two equivalent Ti(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-38°. The Ca(1)-F(2) bond length is 2.39 Å. Both Ca(1)-F(1) bond lengths are 2.24 Å. There are two shorter (2.29 Å) and two longer (2.43 Å) Ca(1)-F(3) bond lengths. 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 two equivalent Ti(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. Both Ti(1)-F(1) bond lengths are 1.90 Å. Both Ti(1)-F(2) bond lengths are 2.02 Å. Both Ti(1)-F(3) bond lengths are 2.01 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Ca(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ti(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom.