The compound described by FeTeO3F crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form edge-sharing FeO4F2 octahedra. Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(1) atom. F(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeTeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   5.149
_cell_length_c   12.910
_cell_angle_alpha   74.232
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.454
_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
  Fe  Fe0  1  0.758  0.106  0.929  1.0
  Fe  Fe1  1  0.242  0.894  0.071  1.0
  Fe  Fe2  1  0.258  0.894  0.571  1.0
  Fe  Fe3  1  0.742  0.106  0.429  1.0
  Te  Te4  1  0.804  0.324  0.170  1.0
  Te  Te5  1  0.696  0.324  0.670  1.0
  Te  Te6  1  0.304  0.676  0.330  1.0
  Te  Te7  1  0.196  0.676  0.830  1.0
  O  O8  1  0.395  0.549  0.663  1.0
  O  O9  1  0.936  0.132  0.069  1.0
  O  O10  1  0.916  0.067  0.298  1.0
  O  O11  1  0.605  0.451  0.337  1.0
  O  O12  1  0.064  0.868  0.931  1.0
  O  O13  1  0.895  0.451  0.837  1.0
  O  O14  1  0.416  0.933  0.202  1.0
  O  O15  1  0.105  0.549  0.163  1.0
  O  O16  1  0.564  0.132  0.569  1.0
  O  O17  1  0.436  0.868  0.431  1.0
  O  O18  1  0.084  0.933  0.702  1.0
  O  O19  1  0.584  0.067  0.798  1.0
  F  F20  1  0.435  0.241  0.985  1.0
  F  F21  1  0.565  0.759  0.015  1.0
  F  F22  1  0.065  0.241  0.485  1.0
  F  F23  1  0.935  0.759  0.515  1.0
[/CIF]
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The compound described by FeTeO3F crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form edge-sharing FeO4F2 octahedra. Te(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Fe(1) and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Fe(1) and one Te(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one Te(1) atom. F(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeTeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   5.149
_cell_length_c   12.910
_cell_angle_alpha   74.232
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   331.454
_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
  Fe  Fe0  1  0.758  0.106  0.929  1.0
  Fe  Fe1  1  0.242  0.894  0.071  1.0
  Fe  Fe2  1  0.258  0.894  0.571  1.0
  Fe  Fe3  1  0.742  0.106  0.429  1.0
  Te  Te4  1  0.804  0.324  0.170  1.0
  Te  Te5  1  0.696  0.324  0.670  1.0
  Te  Te6  1  0.304  0.676  0.330  1.0
  Te  Te7  1  0.196  0.676  0.830  1.0
  O  O8  1  0.395  0.549  0.663  1.0
  O  O9  1  0.936  0.132  0.069  1.0
  O  O10  1  0.916  0.067  0.298  1.0
  O  O11  1  0.605  0.451  0.337  1.0
  O  O12  1  0.064  0.868  0.931  1.0
  O  O13  1  0.895  0.451  0.837  1.0
  O  O14  1  0.416  0.933  0.202  1.0
  O  O15  1  0.105  0.549  0.163  1.0
  O  O16  1  0.564  0.132  0.569  1.0
  O  O17  1  0.436  0.868  0.431  1.0
  O  O18  1  0.084  0.933  0.702  1.0
  O  O19  1  0.584  0.067  0.798  1.0
  F  F20  1  0.435  0.241  0.985  1.0
  F  F21  1  0.565  0.759  0.015  1.0
  F  F22  1  0.065  0.241  0.485  1.0
  F  F23  1  0.935  0.759  0.515  1.0
[/CIF]
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