The material described by CaTiF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form distorted 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 13-46°. Ti(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) 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 31°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Ti(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Ti(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_CaTiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.312
_cell_length_b   5.623
_cell_length_c   7.783
_cell_angle_alpha   70.140
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   424.427
_cell_formula_units_Z   4
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  0.019  0.529  0.745  1.0
  Ca  Ca1  1  0.519  0.471  0.755  1.0
  Ca  Ca2  1  0.981  0.471  0.255  1.0
  Ca  Ca3  1  0.481  0.529  0.245  1.0
  Ti  Ti4  1  0.754  0.106  0.600  1.0
  Ti  Ti5  1  0.254  0.894  0.900  1.0
  Ti  Ti6  1  0.246  0.894  0.400  1.0
  Ti  Ti7  1  0.746  0.106  0.100  1.0
  F  F8  1  0.884  0.391  0.556  1.0
  F  F9  1  0.384  0.609  0.944  1.0
  F  F10  1  0.116  0.609  0.444  1.0
  F  F11  1  0.616  0.391  0.056  1.0
  F  F12  1  0.611  0.359  0.504  1.0
  F  F13  1  0.111  0.641  0.996  1.0
  F  F14  1  0.389  0.641  0.496  1.0
  F  F15  1  0.889  0.359  0.004  1.0
  F  F16  1  0.396  0.123  0.810  1.0
  F  F17  1  0.896  0.877  0.690  1.0
  F  F18  1  0.604  0.877  0.190  1.0
  F  F19  1  0.104  0.123  0.310  1.0
  F  F20  1  0.136  0.175  0.859  1.0
  F  F21  1  0.636  0.825  0.641  1.0
  F  F22  1  0.864  0.825  0.141  1.0
  F  F23  1  0.364  0.175  0.359  1.0
  F  F24  1  0.703  0.152  0.837  1.0
  F  F25  1  0.203  0.848  0.663  1.0
  F  F26  1  0.297  0.848  0.163  1.0
  F  F27  1  0.797  0.152  0.337  1.0
[/CIF]
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The material described by CaTiF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form distorted 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 13-46°. Ti(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) 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 31°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one Ti(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one Ti(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_CaTiF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.312
_cell_length_b   5.623
_cell_length_c   7.783
_cell_angle_alpha   70.140
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   424.427
_cell_formula_units_Z   4
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  0.019  0.529  0.745  1.0
  Ca  Ca1  1  0.519  0.471  0.755  1.0
  Ca  Ca2  1  0.981  0.471  0.255  1.0
  Ca  Ca3  1  0.481  0.529  0.245  1.0
  Ti  Ti4  1  0.754  0.106  0.600  1.0
  Ti  Ti5  1  0.254  0.894  0.900  1.0
  Ti  Ti6  1  0.246  0.894  0.400  1.0
  Ti  Ti7  1  0.746  0.106  0.100  1.0
  F  F8  1  0.884  0.391  0.556  1.0
  F  F9  1  0.384  0.609  0.944  1.0
  F  F10  1  0.116  0.609  0.444  1.0
  F  F11  1  0.616  0.391  0.056  1.0
  F  F12  1  0.611  0.359  0.504  1.0
  F  F13  1  0.111  0.641  0.996  1.0
  F  F14  1  0.389  0.641  0.496  1.0
  F  F15  1  0.889  0.359  0.004  1.0
  F  F16  1  0.396  0.123  0.810  1.0
  F  F17  1  0.896  0.877  0.690  1.0
  F  F18  1  0.604  0.877  0.190  1.0
  F  F19  1  0.104  0.123  0.310  1.0
  F  F20  1  0.136  0.175  0.859  1.0
  F  F21  1  0.636  0.825  0.641  1.0
  F  F22  1  0.864  0.825  0.141  1.0
  F  F23  1  0.364  0.175  0.359  1.0
  F  F24  1  0.703  0.152  0.837  1.0
  F  F25  1  0.203  0.848  0.663  1.0
  F  F26  1  0.297  0.848  0.163  1.0
  F  F27  1  0.797  0.152  0.337  1.0
[/CIF]
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