The compound described by TaO2F is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal P4_2/mmc space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. F(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.981
_cell_length_b   3.981
_cell_length_c   7.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.207
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.500  1.0
  O  O2  1  0.000  0.000  0.250  1.0
  O  O3  1  0.000  0.000  0.750  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.000  0.500  0.000  1.0
  F  F7  1  0.500  0.000  0.500  1.0
[/CIF]
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The compound described by TaO2F is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal P4_2/mmc space group. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ta(1) atoms. F(1) is bonded in a linear geometry to two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.981
_cell_length_b   3.981
_cell_length_c   7.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.207
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.500  1.0
  O  O2  1  0.000  0.000  0.250  1.0
  O  O3  1  0.000  0.000  0.750  1.0
  O  O4  1  0.500  0.000  0.000  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.000  0.500  0.000  1.0
  F  F7  1  0.500  0.000  0.500  1.0
[/CIF]
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