The material described by Bi2SeO6 crystallizes in the orthorhombic Cmce space group. Bi(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(3) atoms. Se(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing SeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one Se(1) atom. In the third O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.499
_cell_length_b   8.499
_cell_length_c   5.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.177
_symmetry_Int_Tables_number   1
_cell_volume   232.920
_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
  Bi  Bi0  1  0.168  0.832  0.502  1.0
  Bi  Bi1  1  0.668  0.332  0.998  1.0
  Bi  Bi2  1  0.332  0.668  0.002  1.0
  Bi  Bi3  1  0.832  0.168  0.498  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.783  0.717  0.750  1.0
  O  O7  1  0.106  0.894  0.070  1.0
  O  O8  1  0.283  0.217  0.750  1.0
  O  O9  1  0.606  0.394  0.430  1.0
  O  O10  1  0.500  1.000  0.750  1.0
  O  O11  1  0.500  0.000  0.250  1.0
  O  O12  1  0.000  0.500  0.750  1.0
  O  O13  1  1.000  0.500  0.250  1.0
  O  O14  1  0.394  0.606  0.570  1.0
  O  O15  1  0.717  0.783  0.250  1.0
  O  O16  1  0.894  0.106  0.930  1.0
  O  O17  1  0.217  0.283  0.250  1.0
[/CIF]
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The material described by Bi2SeO6 crystallizes in the orthorhombic Cmce space group. Bi(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(3) atoms. Se(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing SeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Se(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one Se(1) atom. In the third O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.499
_cell_length_b   8.499
_cell_length_c   5.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   143.177
_symmetry_Int_Tables_number   1
_cell_volume   232.920
_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
  Bi  Bi0  1  0.168  0.832  0.502  1.0
  Bi  Bi1  1  0.668  0.332  0.998  1.0
  Bi  Bi2  1  0.332  0.668  0.002  1.0
  Bi  Bi3  1  0.832  0.168  0.498  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.783  0.717  0.750  1.0
  O  O7  1  0.106  0.894  0.070  1.0
  O  O8  1  0.283  0.217  0.750  1.0
  O  O9  1  0.606  0.394  0.430  1.0
  O  O10  1  0.500  1.000  0.750  1.0
  O  O11  1  0.500  0.000  0.250  1.0
  O  O12  1  0.000  0.500  0.750  1.0
  O  O13  1  1.000  0.500  0.250  1.0
  O  O14  1  0.394  0.606  0.570  1.0
  O  O15  1  0.717  0.783  0.250  1.0
  O  O16  1  0.894  0.106  0.930  1.0
  O  O17  1  0.217  0.283  0.250  1.0
[/CIF]
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