The crystal structure described by CaSeO3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Se(1) atom. is represented by the CIF card [CIF]
data_CaSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   6.429
_cell_length_c   8.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.973
_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
  Ca  Ca0  1  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.017  0.027  0.750  1.0
  Se  Se5  1  0.483  0.527  0.750  1.0
  Se  Se6  1  0.517  0.473  0.250  1.0
  Se  Se7  1  0.983  0.973  0.250  1.0
  O  O8  1  0.205  0.421  0.250  1.0
  O  O9  1  0.128  0.171  0.592  1.0
  O  O10  1  0.128  0.171  0.908  1.0
  O  O11  1  0.372  0.671  0.592  1.0
  O  O12  1  0.372  0.671  0.908  1.0
  O  O13  1  0.295  0.921  0.250  1.0
  O  O14  1  0.705  0.079  0.750  1.0
  O  O15  1  0.628  0.329  0.092  1.0
  O  O16  1  0.628  0.329  0.408  1.0
  O  O17  1  0.872  0.829  0.092  1.0
  O  O18  1  0.872  0.829  0.408  1.0
  O  O19  1  0.795  0.579  0.750  1.0
[/CIF]
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The crystal structure described by CaSeO3 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ca(1) and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ca(1) and one Se(1) atom. is represented by the CIF card [CIF]
data_CaSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   6.429
_cell_length_c   8.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.973
_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
  Ca  Ca0  1  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.500  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.017  0.027  0.750  1.0
  Se  Se5  1  0.483  0.527  0.750  1.0
  Se  Se6  1  0.517  0.473  0.250  1.0
  Se  Se7  1  0.983  0.973  0.250  1.0
  O  O8  1  0.205  0.421  0.250  1.0
  O  O9  1  0.128  0.171  0.592  1.0
  O  O10  1  0.128  0.171  0.908  1.0
  O  O11  1  0.372  0.671  0.592  1.0
  O  O12  1  0.372  0.671  0.908  1.0
  O  O13  1  0.295  0.921  0.250  1.0
  O  O14  1  0.705  0.079  0.750  1.0
  O  O15  1  0.628  0.329  0.092  1.0
  O  O16  1  0.628  0.329  0.408  1.0
  O  O17  1  0.872  0.829  0.092  1.0
  O  O18  1  0.872  0.829  0.408  1.0
  O  O19  1  0.795  0.579  0.750  1.0
[/CIF]
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