The compound described by 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. is represented by the CIF file [CIF]
data_CaTiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   5.620
_cell_length_c   7.671
_cell_angle_alpha   70.203
_cell_angle_beta   70.203
_cell_angle_gamma   72.077
_symmetry_Int_Tables_number   1
_cell_volume   209.339
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.542  0.458  0.750  1.0
  Ca  Ca1  1  0.458  0.542  0.250  1.0
  Ti  Ti2  1  0.000  0.000  1.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.249  0.209  0.882  1.0
  F  F5  1  0.791  0.751  0.618  1.0
  F  F6  1  0.751  0.791  0.118  1.0
  F  F7  1  0.209  0.249  0.382  1.0
  F  F8  1  0.904  0.096  0.750  1.0
  F  F9  1  0.096  0.904  0.250  1.0
  F  F10  1  0.688  0.290  0.470  1.0
  F  F11  1  0.710  0.312  0.030  1.0
  F  F12  1  0.312  0.710  0.530  1.0
  F  F13  1  0.290  0.688  0.970  1.0
[/CIF]
.
The compound described by 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. is represented by the CIF file [CIF]
data_CaTiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.620
_cell_length_b   5.620
_cell_length_c   7.671
_cell_angle_alpha   70.203
_cell_angle_beta   70.203
_cell_angle_gamma   72.077
_symmetry_Int_Tables_number   1
_cell_volume   209.339
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.542  0.458  0.750  1.0
  Ca  Ca1  1  0.458  0.542  0.250  1.0
  Ti  Ti2  1  0.000  0.000  1.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.249  0.209  0.882  1.0
  F  F5  1  0.791  0.751  0.618  1.0
  F  F6  1  0.751  0.791  0.118  1.0
  F  F7  1  0.209  0.249  0.382  1.0
  F  F8  1  0.904  0.096  0.750  1.0
  F  F9  1  0.096  0.904  0.250  1.0
  F  F10  1  0.688  0.290  0.470  1.0
  F  F11  1  0.710  0.312  0.030  1.0
  F  F12  1  0.312  0.710  0.530  1.0
  F  F13  1  0.290  0.688  0.970  1.0
[/CIF]
.