The crystal structure described by CuTiF6 crystallizes in the triclinic P-1 space group. 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 six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TiCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.963
_cell_length_b   5.136
_cell_length_c   5.465
_cell_angle_alpha   59.750
_cell_angle_beta   61.843
_cell_angle_gamma   60.123
_symmetry_Int_Tables_number   1
_cell_volume   99.710
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.744  0.368  0.749  1.0
  F  F3  1  0.256  0.632  0.251  1.0
  F  F4  1  0.627  0.868  0.256  1.0
  F  F5  1  0.373  0.132  0.744  1.0
  F  F6  1  0.142  0.727  0.729  1.0
  F  F7  1  0.858  0.273  0.271  1.0
[/CIF]
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The crystal structure described by CuTiF6 crystallizes in the triclinic P-1 space group. 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 six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_TiCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.963
_cell_length_b   5.136
_cell_length_c   5.465
_cell_angle_alpha   59.750
_cell_angle_beta   61.843
_cell_angle_gamma   60.123
_symmetry_Int_Tables_number   1
_cell_volume   99.710
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.744  0.368  0.749  1.0
  F  F3  1  0.256  0.632  0.251  1.0
  F  F4  1  0.627  0.868  0.256  1.0
  F  F5  1  0.373  0.132  0.744  1.0
  F  F6  1  0.142  0.727  0.729  1.0
  F  F7  1  0.858  0.273  0.271  1.0
[/CIF]
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