The structure described by TiPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form TiO4F2 octahedra that share corners with two equivalent Ti(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), 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 P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O4F2 octahedra and corners with two equivalent Ti(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. is represented by the CIF card [CIF]
data_TiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.246
_cell_length_b   5.247
_cell_length_c   7.451
_cell_angle_alpha   107.036
_cell_angle_beta   109.398
_cell_angle_gamma   95.765
_symmetry_Int_Tables_number   1
_cell_volume   180.455
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.882  0.570  0.238  1.0
  P  P3  1  0.118  0.430  0.762  1.0
  O  O4  1  0.190  0.738  0.888  1.0
  O  O5  1  0.141  0.259  0.901  1.0
  O  O6  1  0.816  0.353  0.605  1.0
  O  O7  1  0.321  0.368  0.655  1.0
  O  O8  1  0.859  0.741  0.099  1.0
  O  O9  1  0.184  0.647  0.395  1.0
  O  O10  1  0.679  0.632  0.345  1.0
  O  O11  1  0.810  0.262  0.112  1.0
  F  F12  1  0.681  0.841  0.737  1.0
  F  F13  1  0.319  0.159  0.263  1.0
[/CIF]
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The structure described by TiPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form TiO4F2 octahedra that share corners with two equivalent Ti(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), 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 P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O4F2 octahedra and corners with two equivalent Ti(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. is represented by the CIF card [CIF]
data_TiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.246
_cell_length_b   5.247
_cell_length_c   7.451
_cell_angle_alpha   107.036
_cell_angle_beta   109.398
_cell_angle_gamma   95.765
_symmetry_Int_Tables_number   1
_cell_volume   180.455
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.882  0.570  0.238  1.0
  P  P3  1  0.118  0.430  0.762  1.0
  O  O4  1  0.190  0.738  0.888  1.0
  O  O5  1  0.141  0.259  0.901  1.0
  O  O6  1  0.816  0.353  0.605  1.0
  O  O7  1  0.321  0.368  0.655  1.0
  O  O8  1  0.859  0.741  0.099  1.0
  O  O9  1  0.184  0.647  0.395  1.0
  O  O10  1  0.679  0.632  0.345  1.0
  O  O11  1  0.810  0.262  0.112  1.0
  F  F12  1  0.681  0.841  0.737  1.0
  F  F13  1  0.319  0.159  0.263  1.0
[/CIF]
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