The material described by Ca2CeO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Ce(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing CeO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Ce(1) atom to form a mixture of distorted edge and corner-sharing OCa4Ce square pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ca2CeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.533
_cell_length_b   5.849
_cell_length_c   10.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.187
_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
  Ca  Ca0  1  0.500  0.061  0.679  1.0
  Ca  Ca1  1  0.500  0.439  0.179  1.0
  Ca  Ca2  1  0.500  0.561  0.821  1.0
  Ca  Ca3  1  0.500  0.939  0.321  1.0
  Ce  Ce4  1  0.000  0.000  0.000  1.0
  Ce  Ce5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.153  0.202  1.0
  O  O7  1  0.500  0.240  0.959  1.0
  O  O8  1  0.500  0.260  0.459  1.0
  O  O9  1  0.000  0.347  0.702  1.0
  O  O10  1  0.000  0.653  0.298  1.0
  O  O11  1  0.500  0.740  0.541  1.0
  O  O12  1  0.500  0.760  0.041  1.0
  O  O13  1  0.000  0.847  0.798  1.0
[/CIF]
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The material described by Ca2CeO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Ce(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing CeO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Ce(1) atom to form a mixture of distorted edge and corner-sharing OCa4Ce square pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_Ca2CeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.533
_cell_length_b   5.849
_cell_length_c   10.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.187
_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
  Ca  Ca0  1  0.500  0.061  0.679  1.0
  Ca  Ca1  1  0.500  0.439  0.179  1.0
  Ca  Ca2  1  0.500  0.561  0.821  1.0
  Ca  Ca3  1  0.500  0.939  0.321  1.0
  Ce  Ce4  1  0.000  0.000  0.000  1.0
  Ce  Ce5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.000  0.153  0.202  1.0
  O  O7  1  0.500  0.240  0.959  1.0
  O  O8  1  0.500  0.260  0.459  1.0
  O  O9  1  0.000  0.347  0.702  1.0
  O  O10  1  0.000  0.653  0.298  1.0
  O  O11  1  0.500  0.740  0.541  1.0
  O  O12  1  0.500  0.760  0.041  1.0
  O  O13  1  0.000  0.847  0.798  1.0
[/CIF]
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