The crystal structure described by CdSeO3 crystallizes in the orthorhombic Pnma space group. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. 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 trigonal planar geometry to two equivalent Cd(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Cd(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   6.318
_cell_length_c   8.125
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.488
_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
  Cd  Cd0  1  0.000  0.000  0.500  1.0
  Cd  Cd1  1  0.500  0.500  0.500  1.0
  Cd  Cd2  1  0.500  0.500  0.000  1.0
  Cd  Cd3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.483  0.972  0.750  1.0
  Se  Se5  1  0.983  0.528  0.250  1.0
  Se  Se6  1  0.017  0.472  0.750  1.0
  Se  Se7  1  0.517  0.028  0.250  1.0
  O  O8  1  0.632  0.174  0.413  1.0
  O  O9  1  0.132  0.326  0.587  1.0
  O  O10  1  0.868  0.674  0.087  1.0
  O  O11  1  0.368  0.826  0.913  1.0
  O  O12  1  0.368  0.826  0.587  1.0
  O  O13  1  0.868  0.674  0.413  1.0
  O  O14  1  0.132  0.326  0.913  1.0
  O  O15  1  0.632  0.174  0.087  1.0
  O  O16  1  0.204  0.091  0.250  1.0
  O  O17  1  0.704  0.409  0.750  1.0
  O  O18  1  0.296  0.591  0.250  1.0
  O  O19  1  0.796  0.909  0.750  1.0
[/CIF]
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The crystal structure described by CdSeO3 crystallizes in the orthorhombic Pnma space group. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. 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 trigonal planar geometry to two equivalent Cd(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Cd(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CdSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   6.318
_cell_length_c   8.125
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.488
_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
  Cd  Cd0  1  0.000  0.000  0.500  1.0
  Cd  Cd1  1  0.500  0.500  0.500  1.0
  Cd  Cd2  1  0.500  0.500  0.000  1.0
  Cd  Cd3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.483  0.972  0.750  1.0
  Se  Se5  1  0.983  0.528  0.250  1.0
  Se  Se6  1  0.017  0.472  0.750  1.0
  Se  Se7  1  0.517  0.028  0.250  1.0
  O  O8  1  0.632  0.174  0.413  1.0
  O  O9  1  0.132  0.326  0.587  1.0
  O  O10  1  0.868  0.674  0.087  1.0
  O  O11  1  0.368  0.826  0.913  1.0
  O  O12  1  0.368  0.826  0.587  1.0
  O  O13  1  0.868  0.674  0.413  1.0
  O  O14  1  0.132  0.326  0.913  1.0
  O  O15  1  0.632  0.174  0.087  1.0
  O  O16  1  0.204  0.091  0.250  1.0
  O  O17  1  0.704  0.409  0.750  1.0
  O  O18  1  0.296  0.591  0.250  1.0
  O  O19  1  0.796  0.909  0.750  1.0
[/CIF]
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