The material structure described by CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six 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 range from 41-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ce(1) atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ca(1) and two equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CaCeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   6.062
_cell_length_c   8.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.408
_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  0.012  0.949  0.750  1.0
  Ca  Ca1  1  0.488  0.449  0.750  1.0
  Ca  Ca2  1  0.512  0.551  0.250  1.0
  Ca  Ca3  1  0.988  0.051  0.250  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.000  0.500  0.500  1.0
  Ce  Ce6  1  0.500  0.000  0.000  1.0
  Ce  Ce7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.130  0.431  0.250  1.0
  O  O9  1  0.188  0.189  0.570  1.0
  O  O10  1  0.188  0.189  0.930  1.0
  O  O11  1  0.312  0.689  0.570  1.0
  O  O12  1  0.312  0.689  0.930  1.0
  O  O13  1  0.370  0.931  0.250  1.0
  O  O14  1  0.630  0.069  0.750  1.0
  O  O15  1  0.688  0.311  0.070  1.0
  O  O16  1  0.688  0.311  0.430  1.0
  O  O17  1  0.812  0.811  0.070  1.0
  O  O18  1  0.812  0.811  0.430  1.0
  O  O19  1  0.870  0.569  0.750  1.0
[/CIF]
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The material structure described by CaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six 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 range from 41-44°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Ce(1) atoms to form distorted corner-sharing OCa2Ce2 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ca(1) and two equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CaCeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.841
_cell_length_b   6.062
_cell_length_c   8.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   301.408
_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  0.012  0.949  0.750  1.0
  Ca  Ca1  1  0.488  0.449  0.750  1.0
  Ca  Ca2  1  0.512  0.551  0.250  1.0
  Ca  Ca3  1  0.988  0.051  0.250  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.000  0.500  0.500  1.0
  Ce  Ce6  1  0.500  0.000  0.000  1.0
  Ce  Ce7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.130  0.431  0.250  1.0
  O  O9  1  0.188  0.189  0.570  1.0
  O  O10  1  0.188  0.189  0.930  1.0
  O  O11  1  0.312  0.689  0.570  1.0
  O  O12  1  0.312  0.689  0.930  1.0
  O  O13  1  0.370  0.931  0.250  1.0
  O  O14  1  0.630  0.069  0.750  1.0
  O  O15  1  0.688  0.311  0.070  1.0
  O  O16  1  0.688  0.311  0.430  1.0
  O  O17  1  0.812  0.811  0.070  1.0
  O  O18  1  0.812  0.811  0.430  1.0
  O  O19  1  0.870  0.569  0.750  1.0
[/CIF]
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