The structure described by YFe3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OYFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(2), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_YFe3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.516
_cell_length_b   7.259
_cell_length_c   9.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.546
_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
  Y  Y0  1  0.000  0.228  0.000  1.0
  Y  Y1  1  0.500  0.772  0.500  1.0
  Fe  Fe2  1  0.250  0.500  0.750  1.0
  Fe  Fe3  1  0.250  0.500  0.250  1.0
  Fe  Fe4  1  0.750  0.500  0.750  1.0
  Fe  Fe5  1  0.500  0.299  0.500  1.0
  Fe  Fe6  1  0.000  0.701  0.000  1.0
  Fe  Fe7  1  0.750  0.500  0.250  1.0
  Se  Se8  1  0.500  0.086  0.813  1.0
  Se  Se9  1  0.000  0.914  0.687  1.0
  Se  Se10  1  0.500  0.086  0.187  1.0
  Se  Se11  1  0.000  0.914  0.313  1.0
  Cl  Cl12  1  0.000  0.372  0.500  1.0
  Cl  Cl13  1  0.500  0.628  0.000  1.0
  O  O14  1  0.000  0.491  0.863  1.0
  O  O15  1  0.000  0.924  0.867  1.0
  O  O16  1  0.500  0.076  0.367  1.0
  O  O17  1  0.292  0.229  0.841  1.0
  O  O18  1  0.208  0.771  0.341  1.0
  O  O19  1  0.792  0.771  0.341  1.0
  O  O20  1  0.500  0.509  0.637  1.0
  O  O21  1  0.708  0.229  0.841  1.0
  O  O22  1  0.708  0.229  0.159  1.0
  O  O23  1  0.792  0.771  0.659  1.0
  O  O24  1  0.000  0.491  0.137  1.0
  O  O25  1  0.500  0.509  0.363  1.0
  O  O26  1  0.208  0.771  0.659  1.0
  O  O27  1  0.292  0.229  0.159  1.0
  O  O28  1  0.500  0.076  0.633  1.0
  O  O29  1  0.000  0.924  0.133  1.0
[/CIF]
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The structure described by YFe3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted square co-planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing OYFe3 tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(2), and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_YFe3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.516
_cell_length_b   7.259
_cell_length_c   9.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.546
_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
  Y  Y0  1  0.000  0.228  0.000  1.0
  Y  Y1  1  0.500  0.772  0.500  1.0
  Fe  Fe2  1  0.250  0.500  0.750  1.0
  Fe  Fe3  1  0.250  0.500  0.250  1.0
  Fe  Fe4  1  0.750  0.500  0.750  1.0
  Fe  Fe5  1  0.500  0.299  0.500  1.0
  Fe  Fe6  1  0.000  0.701  0.000  1.0
  Fe  Fe7  1  0.750  0.500  0.250  1.0
  Se  Se8  1  0.500  0.086  0.813  1.0
  Se  Se9  1  0.000  0.914  0.687  1.0
  Se  Se10  1  0.500  0.086  0.187  1.0
  Se  Se11  1  0.000  0.914  0.313  1.0
  Cl  Cl12  1  0.000  0.372  0.500  1.0
  Cl  Cl13  1  0.500  0.628  0.000  1.0
  O  O14  1  0.000  0.491  0.863  1.0
  O  O15  1  0.000  0.924  0.867  1.0
  O  O16  1  0.500  0.076  0.367  1.0
  O  O17  1  0.292  0.229  0.841  1.0
  O  O18  1  0.208  0.771  0.341  1.0
  O  O19  1  0.792  0.771  0.341  1.0
  O  O20  1  0.500  0.509  0.637  1.0
  O  O21  1  0.708  0.229  0.841  1.0
  O  O22  1  0.708  0.229  0.159  1.0
  O  O23  1  0.792  0.771  0.659  1.0
  O  O24  1  0.000  0.491  0.137  1.0
  O  O25  1  0.500  0.509  0.363  1.0
  O  O26  1  0.208  0.771  0.659  1.0
  O  O27  1  0.292  0.229  0.159  1.0
  O  O28  1  0.500  0.076  0.633  1.0
  O  O29  1  0.000  0.924  0.133  1.0
[/CIF]
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