The compound described by YBi3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate 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 Bi(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OYBi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Bi(2), and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(1), one Bi(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YBi3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.726
_cell_length_b   7.762
_cell_length_c   9.806
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   588.093
_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  0.172  0.500  0.500  1.0
  Y  Y1  1  0.828  0.000  0.000  1.0
  Bi  Bi2  1  0.500  0.250  0.750  1.0
  Bi  Bi3  1  0.500  0.250  0.250  1.0
  Bi  Bi4  1  0.500  0.750  0.750  1.0
  Bi  Bi5  1  0.356  0.000  0.000  1.0
  Bi  Bi6  1  0.644  0.500  0.500  1.0
  Bi  Bi7  1  0.500  0.750  0.250  1.0
  Se  Se8  1  0.083  0.000  0.682  1.0
  Se  Se9  1  0.917  0.500  0.818  1.0
  Se  Se10  1  0.083  0.000  0.318  1.0
  Se  Se11  1  0.917  0.500  0.182  1.0
  Cl  Cl12  1  0.420  0.500  0.000  1.0
  Cl  Cl13  1  0.580  0.000  0.500  1.0
  O  O14  1  0.387  0.500  0.648  1.0
  O  O15  1  0.934  0.500  0.640  1.0
  O  O16  1  0.066  0.000  0.140  1.0
  O  O17  1  0.214  0.178  0.656  1.0
  O  O18  1  0.786  0.322  0.156  1.0
  O  O19  1  0.786  0.678  0.156  1.0
  O  O20  1  0.613  0.000  0.852  1.0
  O  O21  1  0.214  0.822  0.656  1.0
  O  O22  1  0.214  0.822  0.344  1.0
  O  O23  1  0.786  0.678  0.844  1.0
  O  O24  1  0.387  0.500  0.352  1.0
  O  O25  1  0.613  0.000  0.148  1.0
  O  O26  1  0.786  0.322  0.844  1.0
  O  O27  1  0.214  0.178  0.344  1.0
  O  O28  1  0.066  0.000  0.860  1.0
  O  O29  1  0.934  0.500  0.360  1.0
[/CIF]
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The compound described by YBi3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. Y(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms. In the second Bi site, Bi(2) is bonded in a 4-coordinate 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 Bi(2), and two equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OYBi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Y(1), one Bi(2), and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Y(1), one Bi(1), and one Se(1) atom. Cl(1) is bonded in a 4-coordinate geometry to four equivalent Bi(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YBi3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.726
_cell_length_b   7.762
_cell_length_c   9.806
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   588.093
_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  0.172  0.500  0.500  1.0
  Y  Y1  1  0.828  0.000  0.000  1.0
  Bi  Bi2  1  0.500  0.250  0.750  1.0
  Bi  Bi3  1  0.500  0.250  0.250  1.0
  Bi  Bi4  1  0.500  0.750  0.750  1.0
  Bi  Bi5  1  0.356  0.000  0.000  1.0
  Bi  Bi6  1  0.644  0.500  0.500  1.0
  Bi  Bi7  1  0.500  0.750  0.250  1.0
  Se  Se8  1  0.083  0.000  0.682  1.0
  Se  Se9  1  0.917  0.500  0.818  1.0
  Se  Se10  1  0.083  0.000  0.318  1.0
  Se  Se11  1  0.917  0.500  0.182  1.0
  Cl  Cl12  1  0.420  0.500  0.000  1.0
  Cl  Cl13  1  0.580  0.000  0.500  1.0
  O  O14  1  0.387  0.500  0.648  1.0
  O  O15  1  0.934  0.500  0.640  1.0
  O  O16  1  0.066  0.000  0.140  1.0
  O  O17  1  0.214  0.178  0.656  1.0
  O  O18  1  0.786  0.322  0.156  1.0
  O  O19  1  0.786  0.678  0.156  1.0
  O  O20  1  0.613  0.000  0.852  1.0
  O  O21  1  0.214  0.822  0.656  1.0
  O  O22  1  0.214  0.822  0.344  1.0
  O  O23  1  0.786  0.678  0.844  1.0
  O  O24  1  0.387  0.500  0.352  1.0
  O  O25  1  0.613  0.000  0.148  1.0
  O  O26  1  0.786  0.322  0.844  1.0
  O  O27  1  0.214  0.178  0.344  1.0
  O  O28  1  0.066  0.000  0.860  1.0
  O  O29  1  0.934  0.500  0.360  1.0
[/CIF]
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