The compound described by Sr2Fe2Se2OF2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Fe(1) is bonded in a distorted linear geometry to four equivalent Se(1) and two equivalent O(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Fe(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. F(1) is bonded to four equivalent Sr(1) atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. is represented by the CIF card [CIF]
data_Sr2Fe2Se2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.165
_cell_length_b   4.165
_cell_length_c   9.905
_cell_angle_alpha   102.131
_cell_angle_beta   102.135
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.031
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.676  0.675  0.351  1.0
  Sr  Sr1  1  0.324  0.325  0.649  1.0
  Fe  Fe2  1  1.000  0.500  1.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Se  Se4  1  0.902  0.902  0.805  1.0
  Se  Se5  1  0.098  0.098  0.195  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.750  0.250  0.500  1.0
  F  F8  1  0.250  0.750  0.500  1.0
[/CIF]
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The compound described by Sr2Fe2Se2OF2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) and four equivalent F(1) atoms. Fe(1) is bonded in a distorted linear geometry to four equivalent Se(1) and two equivalent O(1) atoms. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Fe(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Fe(1) atoms. F(1) is bonded to four equivalent Sr(1) atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. is represented by the CIF card [CIF]
data_Sr2Fe2Se2OF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.165
_cell_length_b   4.165
_cell_length_c   9.905
_cell_angle_alpha   102.131
_cell_angle_beta   102.135
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   164.031
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.676  0.675  0.351  1.0
  Sr  Sr1  1  0.324  0.325  0.649  1.0
  Fe  Fe2  1  1.000  0.500  1.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Se  Se4  1  0.902  0.902  0.805  1.0
  Se  Se5  1  0.098  0.098  0.195  1.0
  O  O6  1  0.500  0.500  0.000  1.0
  F  F7  1  0.750  0.250  0.500  1.0
  F  F8  1  0.250  0.750  0.500  1.0
[/CIF]
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