The material structure described by Ca2CeO4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded in a 5-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ce(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and one Ce(1) atom to form corner-sharing OCa3Ce tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three 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   6.046
_cell_length_b   6.120
_cell_length_c   11.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.008
_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  0.026  0.051  0.342  1.0
  Ca  Ca1  1  0.026  0.449  0.842  1.0
  Ca  Ca2  1  0.474  0.551  0.342  1.0
  Ca  Ca3  1  0.474  0.949  0.842  1.0
  Ca  Ca4  1  0.526  0.051  0.158  1.0
  Ca  Ca5  1  0.526  0.449  0.658  1.0
  Ca  Ca6  1  0.974  0.551  0.158  1.0
  Ca  Ca7  1  0.974  0.949  0.658  1.0
  Ce  Ce8  1  0.000  0.000  0.000  1.0
  Ce  Ce9  1  0.000  0.500  0.500  1.0
  Ce  Ce10  1  0.500  0.500  0.000  1.0
  Ce  Ce11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.111  0.434  0.325  1.0
  O  O13  1  0.111  0.066  0.825  1.0
  O  O14  1  0.176  0.323  0.038  1.0
  O  O15  1  0.176  0.177  0.538  1.0
  O  O16  1  0.324  0.823  0.038  1.0
  O  O17  1  0.324  0.677  0.538  1.0
  O  O18  1  0.389  0.566  0.825  1.0
  O  O19  1  0.389  0.934  0.325  1.0
  O  O20  1  0.611  0.434  0.175  1.0
  O  O21  1  0.611  0.066  0.675  1.0
  O  O22  1  0.676  0.323  0.462  1.0
  O  O23  1  0.676  0.177  0.962  1.0
  O  O24  1  0.824  0.823  0.462  1.0
  O  O25  1  0.824  0.677  0.962  1.0
  O  O26  1  0.889  0.934  0.175  1.0
  O  O27  1  0.889  0.566  0.675  1.0
[/CIF]
.
The material structure described by Ca2CeO4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded in a 5-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ce(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and one Ce(1) atom to form corner-sharing OCa3Ce tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three 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   6.046
_cell_length_b   6.120
_cell_length_c   11.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.008
_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  0.026  0.051  0.342  1.0
  Ca  Ca1  1  0.026  0.449  0.842  1.0
  Ca  Ca2  1  0.474  0.551  0.342  1.0
  Ca  Ca3  1  0.474  0.949  0.842  1.0
  Ca  Ca4  1  0.526  0.051  0.158  1.0
  Ca  Ca5  1  0.526  0.449  0.658  1.0
  Ca  Ca6  1  0.974  0.551  0.158  1.0
  Ca  Ca7  1  0.974  0.949  0.658  1.0
  Ce  Ce8  1  0.000  0.000  0.000  1.0
  Ce  Ce9  1  0.000  0.500  0.500  1.0
  Ce  Ce10  1  0.500  0.500  0.000  1.0
  Ce  Ce11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.111  0.434  0.325  1.0
  O  O13  1  0.111  0.066  0.825  1.0
  O  O14  1  0.176  0.323  0.038  1.0
  O  O15  1  0.176  0.177  0.538  1.0
  O  O16  1  0.324  0.823  0.038  1.0
  O  O17  1  0.324  0.677  0.538  1.0
  O  O18  1  0.389  0.566  0.825  1.0
  O  O19  1  0.389  0.934  0.325  1.0
  O  O20  1  0.611  0.434  0.175  1.0
  O  O21  1  0.611  0.066  0.675  1.0
  O  O22  1  0.676  0.323  0.462  1.0
  O  O23  1  0.676  0.177  0.962  1.0
  O  O24  1  0.824  0.823  0.462  1.0
  O  O25  1  0.824  0.677  0.962  1.0
  O  O26  1  0.889  0.934  0.175  1.0
  O  O27  1  0.889  0.566  0.675  1.0
[/CIF]
.