The material described by YSeO3Cl crystallizes in the orthorhombic Pnma space group. Y(1) is bonded to one O(2), four equivalent O(1), and two equivalent Cl(1) atoms to form a mixture of corner and edge-sharing YCl2O5 pentagonal bipyramids. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Y(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one Se(1) atom. Cl(1) is bonded in a bent 150 degrees geometry to two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_YSeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.015
_cell_length_b   7.330
_cell_length_c   8.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.681
_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  0.250  0.898  0.040  1.0
  Y  Y1  1  0.750  0.102  0.960  1.0
  Y  Y2  1  0.750  0.602  0.540  1.0
  Y  Y3  1  0.250  0.398  0.460  1.0
  Se  Se4  1  0.250  0.795  0.630  1.0
  Se  Se5  1  0.750  0.205  0.370  1.0
  Se  Se6  1  0.750  0.705  0.130  1.0
  Se  Se7  1  0.250  0.295  0.870  1.0
  Cl  Cl8  1  0.250  0.565  0.185  1.0
  Cl  Cl9  1  0.750  0.435  0.815  1.0
  Cl  Cl10  1  0.750  0.935  0.685  1.0
  Cl  Cl11  1  0.250  0.065  0.315  1.0
  O  O12  1  0.072  0.646  0.566  1.0
  O  O13  1  0.928  0.354  0.434  1.0
  O  O14  1  0.928  0.854  0.066  1.0
  O  O15  1  0.572  0.354  0.434  1.0
  O  O16  1  0.072  0.146  0.934  1.0
  O  O17  1  0.428  0.646  0.566  1.0
  O  O18  1  0.428  0.146  0.934  1.0
  O  O19  1  0.572  0.854  0.066  1.0
  O  O20  1  0.250  0.757  0.819  1.0
  O  O21  1  0.750  0.243  0.181  1.0
  O  O22  1  0.750  0.743  0.319  1.0
  O  O23  1  0.250  0.257  0.681  1.0
[/CIF]
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The material described by YSeO3Cl crystallizes in the orthorhombic Pnma space group. Y(1) is bonded to one O(2), four equivalent O(1), and two equivalent Cl(1) atoms to form a mixture of corner and edge-sharing YCl2O5 pentagonal bipyramids. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Y(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Y(1) and one Se(1) atom. Cl(1) is bonded in a bent 150 degrees geometry to two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_YSeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.015
_cell_length_b   7.330
_cell_length_c   8.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.681
_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  0.250  0.898  0.040  1.0
  Y  Y1  1  0.750  0.102  0.960  1.0
  Y  Y2  1  0.750  0.602  0.540  1.0
  Y  Y3  1  0.250  0.398  0.460  1.0
  Se  Se4  1  0.250  0.795  0.630  1.0
  Se  Se5  1  0.750  0.205  0.370  1.0
  Se  Se6  1  0.750  0.705  0.130  1.0
  Se  Se7  1  0.250  0.295  0.870  1.0
  Cl  Cl8  1  0.250  0.565  0.185  1.0
  Cl  Cl9  1  0.750  0.435  0.815  1.0
  Cl  Cl10  1  0.750  0.935  0.685  1.0
  Cl  Cl11  1  0.250  0.065  0.315  1.0
  O  O12  1  0.072  0.646  0.566  1.0
  O  O13  1  0.928  0.354  0.434  1.0
  O  O14  1  0.928  0.854  0.066  1.0
  O  O15  1  0.572  0.354  0.434  1.0
  O  O16  1  0.072  0.146  0.934  1.0
  O  O17  1  0.428  0.646  0.566  1.0
  O  O18  1  0.428  0.146  0.934  1.0
  O  O19  1  0.572  0.854  0.066  1.0
  O  O20  1  0.250  0.757  0.819  1.0
  O  O21  1  0.750  0.243  0.181  1.0
  O  O22  1  0.750  0.743  0.319  1.0
  O  O23  1  0.250  0.257  0.681  1.0
[/CIF]
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