The crystal structure described by YSeO3F crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(3), three equivalent O(1), and two equivalent F(1) atoms. Se(1) is bonded in a trigonal non-coplanar 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 to three equivalent Y(1) and one Se(1) atom to form a mixture of distorted corner and edge-sharing OY3Se tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Y(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Se(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.580
_cell_length_b   6.874
_cell_length_c   7.163
_cell_angle_alpha   90.000
_cell_angle_beta   99.163
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.868
_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
  Y  Y0  1  0.860  0.640  0.676  1.0
  Y  Y1  1  0.140  0.140  0.824  1.0
  Y  Y2  1  0.140  0.360  0.324  1.0
  Y  Y3  1  0.860  0.860  0.176  1.0
  Se  Se4  1  0.354  0.882  0.291  1.0
  Se  Se5  1  0.646  0.118  0.709  1.0
  Se  Se6  1  0.354  0.618  0.791  1.0
  Se  Se7  1  0.646  0.382  0.209  1.0
  O  O8  1  0.824  0.967  0.851  1.0
  O  O9  1  0.488  0.313  0.361  1.0
  O  O10  1  0.176  0.033  0.149  1.0
  O  O11  1  0.822  0.304  0.718  1.0
  O  O12  1  0.178  0.804  0.782  1.0
  O  O13  1  0.512  0.813  0.139  1.0
  O  O14  1  0.824  0.533  0.351  1.0
  O  O15  1  0.178  0.696  0.282  1.0
  O  O16  1  0.176  0.467  0.649  1.0
  O  O17  1  0.512  0.687  0.639  1.0
  O  O18  1  0.822  0.196  0.218  1.0
  O  O19  1  0.488  0.187  0.861  1.0
  F  F20  1  0.168  0.114  0.524  1.0
  F  F21  1  0.168  0.386  0.024  1.0
  F  F22  1  0.832  0.614  0.976  1.0
  F  F23  1  0.832  0.886  0.476  1.0
[/CIF]
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The crystal structure described by YSeO3F crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(3), three equivalent O(1), and two equivalent F(1) atoms. Se(1) is bonded in a trigonal non-coplanar 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 to three equivalent Y(1) and one Se(1) atom to form a mixture of distorted corner and edge-sharing OY3Se tetrahedra. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Y(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Se(1) atom. F(1) is bonded in a bent 120 degrees geometry to two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YSeO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.580
_cell_length_b   6.874
_cell_length_c   7.163
_cell_angle_alpha   90.000
_cell_angle_beta   99.163
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.868
_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
  Y  Y0  1  0.860  0.640  0.676  1.0
  Y  Y1  1  0.140  0.140  0.824  1.0
  Y  Y2  1  0.140  0.360  0.324  1.0
  Y  Y3  1  0.860  0.860  0.176  1.0
  Se  Se4  1  0.354  0.882  0.291  1.0
  Se  Se5  1  0.646  0.118  0.709  1.0
  Se  Se6  1  0.354  0.618  0.791  1.0
  Se  Se7  1  0.646  0.382  0.209  1.0
  O  O8  1  0.824  0.967  0.851  1.0
  O  O9  1  0.488  0.313  0.361  1.0
  O  O10  1  0.176  0.033  0.149  1.0
  O  O11  1  0.822  0.304  0.718  1.0
  O  O12  1  0.178  0.804  0.782  1.0
  O  O13  1  0.512  0.813  0.139  1.0
  O  O14  1  0.824  0.533  0.351  1.0
  O  O15  1  0.178  0.696  0.282  1.0
  O  O16  1  0.176  0.467  0.649  1.0
  O  O17  1  0.512  0.687  0.639  1.0
  O  O18  1  0.822  0.196  0.218  1.0
  O  O19  1  0.488  0.187  0.861  1.0
  F  F20  1  0.168  0.114  0.524  1.0
  F  F21  1  0.168  0.386  0.024  1.0
  F  F22  1  0.832  0.614  0.976  1.0
  F  F23  1  0.832  0.886  0.476  1.0
[/CIF]
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