The material described by TiOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to four equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing TiO4F3 pentagonal bipyramids. O(1) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. F(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   5.099
_cell_length_c   5.211
_cell_angle_alpha   77.799
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.529
_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
  Ti  Ti0  1  0.538  0.686  0.707  1.0
  Ti  Ti1  1  0.962  0.686  0.207  1.0
  Ti  Ti2  1  0.038  0.314  0.793  1.0
  Ti  Ti3  1  0.462  0.314  0.293  1.0
  O  O4  1  0.254  0.556  0.989  1.0
  O  O5  1  0.246  0.556  0.489  1.0
  O  O6  1  0.754  0.444  0.511  1.0
  O  O7  1  0.746  0.444  0.011  1.0
  F  F8  1  0.820  0.944  0.851  1.0
  F  F9  1  0.680  0.944  0.351  1.0
  F  F10  1  0.320  0.056  0.649  1.0
  F  F11  1  0.180  0.056  0.149  1.0
[/CIF]
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The material described by TiOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to four equivalent O(1) and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing TiO4F3 pentagonal bipyramids. O(1) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. F(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiOF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.988
_cell_length_b   5.099
_cell_length_c   5.211
_cell_angle_alpha   77.799
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.529
_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
  Ti  Ti0  1  0.538  0.686  0.707  1.0
  Ti  Ti1  1  0.962  0.686  0.207  1.0
  Ti  Ti2  1  0.038  0.314  0.793  1.0
  Ti  Ti3  1  0.462  0.314  0.293  1.0
  O  O4  1  0.254  0.556  0.989  1.0
  O  O5  1  0.246  0.556  0.489  1.0
  O  O6  1  0.754  0.444  0.511  1.0
  O  O7  1  0.746  0.444  0.011  1.0
  F  F8  1  0.820  0.944  0.851  1.0
  F  F9  1  0.680  0.944  0.351  1.0
  F  F10  1  0.320  0.056  0.649  1.0
  F  F11  1  0.180  0.056  0.149  1.0
[/CIF]
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