The structure described by CaSeO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   6.698
_cell_length_c   8.319
_cell_angle_alpha   53.030
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.803
_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  0.350  0.813  0.779  1.0
  Ca  Ca1  1  0.150  0.813  0.279  1.0
  Ca  Ca2  1  0.650  0.187  0.221  1.0
  Ca  Ca3  1  0.850  0.187  0.721  1.0
  Se  Se4  1  0.338  0.310  0.805  1.0
  Se  Se5  1  0.162  0.310  0.305  1.0
  Se  Se6  1  0.662  0.690  0.195  1.0
  Se  Se7  1  0.838  0.690  0.695  1.0
  O  O8  1  0.500  0.177  0.755  1.0
  O  O9  1  0.000  0.177  0.255  1.0
  O  O10  1  0.500  0.823  0.245  1.0
  O  O11  1  1.000  0.823  0.745  1.0
  O  O12  1  0.155  0.117  0.893  1.0
  O  O13  1  0.345  0.117  0.393  1.0
  O  O14  1  0.845  0.883  0.107  1.0
  O  O15  1  0.655  0.883  0.607  1.0
  O  O16  1  0.398  0.342  0.980  1.0
  O  O17  1  0.102  0.342  0.480  1.0
  O  O18  1  0.602  0.658  0.020  1.0
  O  O19  1  0.898  0.658  0.520  1.0
  O  O20  1  0.290  0.600  0.614  1.0
  O  O21  1  0.210  0.600  0.114  1.0
  O  O22  1  0.710  0.400  0.386  1.0
  O  O23  1  0.790  0.400  0.886  1.0
[/CIF]
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The structure described by CaSeO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   6.698
_cell_length_c   8.319
_cell_angle_alpha   53.030
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.803
_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  0.350  0.813  0.779  1.0
  Ca  Ca1  1  0.150  0.813  0.279  1.0
  Ca  Ca2  1  0.650  0.187  0.221  1.0
  Ca  Ca3  1  0.850  0.187  0.721  1.0
  Se  Se4  1  0.338  0.310  0.805  1.0
  Se  Se5  1  0.162  0.310  0.305  1.0
  Se  Se6  1  0.662  0.690  0.195  1.0
  Se  Se7  1  0.838  0.690  0.695  1.0
  O  O8  1  0.500  0.177  0.755  1.0
  O  O9  1  0.000  0.177  0.255  1.0
  O  O10  1  0.500  0.823  0.245  1.0
  O  O11  1  1.000  0.823  0.745  1.0
  O  O12  1  0.155  0.117  0.893  1.0
  O  O13  1  0.345  0.117  0.393  1.0
  O  O14  1  0.845  0.883  0.107  1.0
  O  O15  1  0.655  0.883  0.607  1.0
  O  O16  1  0.398  0.342  0.980  1.0
  O  O17  1  0.102  0.342  0.480  1.0
  O  O18  1  0.602  0.658  0.020  1.0
  O  O19  1  0.898  0.658  0.520  1.0
  O  O20  1  0.290  0.600  0.614  1.0
  O  O21  1  0.210  0.600  0.114  1.0
  O  O22  1  0.710  0.400  0.386  1.0
  O  O23  1  0.790  0.400  0.886  1.0
[/CIF]
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