The compound described by CsTiCuOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 5-coordinate geometry to one F(2) and four equivalent F(1) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CsTiCuOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   7.457
_cell_angle_alpha   121.517
_cell_angle_beta   121.443
_cell_angle_gamma   87.455
_symmetry_Int_Tables_number   1
_cell_volume   286.328
_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
  Cs  Cs0  1  0.627  0.377  0.250  1.0
  Cs  Cs1  1  0.373  0.623  0.750  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.042  0.292  0.750  1.0
  O  O7  1  0.958  0.708  0.250  1.0
  F  F8  1  0.315  0.082  0.649  1.0
  F  F9  1  0.314  0.064  0.250  1.0
  F  F10  1  0.933  0.082  0.267  1.0
  F  F11  1  0.315  0.666  0.233  1.0
  F  F12  1  0.067  0.334  0.149  1.0
  F  F13  1  0.933  0.666  0.851  1.0
  F  F14  1  0.067  0.918  0.733  1.0
  F  F15  1  0.685  0.334  0.767  1.0
  F  F16  1  0.685  0.918  0.351  1.0
  F  F17  1  0.686  0.936  0.750  1.0
[/CIF]
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The compound described by CsTiCuOF5 crystallizes in the orthorhombic Imma space group. Cs(1) is bonded in a 5-coordinate geometry to one F(2) and four equivalent F(1) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Ti(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. O(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_CsTiCuOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   7.457
_cell_angle_alpha   121.517
_cell_angle_beta   121.443
_cell_angle_gamma   87.455
_symmetry_Int_Tables_number   1
_cell_volume   286.328
_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
  Cs  Cs0  1  0.627  0.377  0.250  1.0
  Cs  Cs1  1  0.373  0.623  0.750  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.042  0.292  0.750  1.0
  O  O7  1  0.958  0.708  0.250  1.0
  F  F8  1  0.315  0.082  0.649  1.0
  F  F9  1  0.314  0.064  0.250  1.0
  F  F10  1  0.933  0.082  0.267  1.0
  F  F11  1  0.315  0.666  0.233  1.0
  F  F12  1  0.067  0.334  0.149  1.0
  F  F13  1  0.933  0.666  0.851  1.0
  F  F14  1  0.067  0.918  0.733  1.0
  F  F15  1  0.685  0.334  0.767  1.0
  F  F16  1  0.685  0.918  0.351  1.0
  F  F17  1  0.686  0.936  0.750  1.0
[/CIF]
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