The crystal structure described by TiWTlO5F crystallizes in the orthorhombic Ima2 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form TiO4F2 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ti(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. Tl(1) is bonded in a distorted water-like geometry to two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ti(1), one W(1), and one Tl(1) atom. F(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiTlWO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.336
_cell_length_b   7.336
_cell_length_c   7.336
_cell_angle_alpha   119.717
_cell_angle_beta   118.723
_cell_angle_gamma   91.358
_symmetry_Int_Tables_number   1
_cell_volume   282.396
_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
  Ti  Ti0  1  0.985  0.485  0.001  1.0
  Ti  Ti1  1  0.516  0.515  0.501  1.0
  Tl  Tl2  1  0.762  0.104  0.158  1.0
  Tl  Tl3  1  0.054  0.896  0.658  1.0
  W  W4  1  0.487  0.000  0.487  1.0
  W  W5  1  0.487  0.500  0.987  1.0
  O  O6  1  0.196  0.806  0.258  1.0
  O  O7  1  0.196  0.438  0.890  1.0
  O  O8  1  0.573  0.816  0.257  1.0
  O  O9  1  0.452  0.562  0.758  1.0
  O  O10  1  0.452  0.194  0.390  1.0
  O  O11  1  0.568  0.813  0.626  1.0
  O  O12  1  0.568  0.442  0.255  1.0
  O  O13  1  0.440  0.184  0.757  1.0
  O  O14  1  0.813  0.558  0.126  1.0
  O  O15  1  0.813  0.187  0.755  1.0
  F  F16  1  0.190  0.431  0.258  1.0
  F  F17  1  0.827  0.569  0.758  1.0
[/CIF]
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The crystal structure described by TiWTlO5F crystallizes in the orthorhombic Ima2 space group. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form TiO4F2 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ti(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. Tl(1) is bonded in a distorted water-like geometry to two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ti(1), one W(1), and one Tl(1) atom. F(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiTlWO5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.336
_cell_length_b   7.336
_cell_length_c   7.336
_cell_angle_alpha   119.717
_cell_angle_beta   118.723
_cell_angle_gamma   91.358
_symmetry_Int_Tables_number   1
_cell_volume   282.396
_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
  Ti  Ti0  1  0.985  0.485  0.001  1.0
  Ti  Ti1  1  0.516  0.515  0.501  1.0
  Tl  Tl2  1  0.762  0.104  0.158  1.0
  Tl  Tl3  1  0.054  0.896  0.658  1.0
  W  W4  1  0.487  0.000  0.487  1.0
  W  W5  1  0.487  0.500  0.987  1.0
  O  O6  1  0.196  0.806  0.258  1.0
  O  O7  1  0.196  0.438  0.890  1.0
  O  O8  1  0.573  0.816  0.257  1.0
  O  O9  1  0.452  0.562  0.758  1.0
  O  O10  1  0.452  0.194  0.390  1.0
  O  O11  1  0.568  0.813  0.626  1.0
  O  O12  1  0.568  0.442  0.255  1.0
  O  O13  1  0.440  0.184  0.757  1.0
  O  O14  1  0.813  0.558  0.126  1.0
  O  O15  1  0.813  0.187  0.755  1.0
  F  F16  1  0.190  0.431  0.258  1.0
  F  F17  1  0.827  0.569  0.758  1.0
[/CIF]
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