The compound described by BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three 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 22-25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and two equivalent Ce(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.260
_cell_length_b   6.248
_cell_length_c   8.813
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.647
_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
  Ba  Ba0  1  0.493  0.977  0.250  1.0
  Ba  Ba1  1  0.007  0.477  0.250  1.0
  Ba  Ba2  1  0.507  0.023  0.750  1.0
  Ba  Ba3  1  0.993  0.523  0.750  1.0
  Ce  Ce4  1  0.500  0.500  0.000  1.0
  Ce  Ce5  1  0.000  0.000  0.500  1.0
  Ce  Ce6  1  0.500  0.500  0.500  1.0
  Ce  Ce7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.575  0.517  0.250  1.0
  O  O9  1  0.925  0.017  0.250  1.0
  O  O10  1  0.425  0.483  0.750  1.0
  O  O11  1  0.075  0.983  0.750  1.0
  O  O12  1  0.222  0.722  0.040  1.0
  O  O13  1  0.278  0.222  0.460  1.0
  O  O14  1  0.778  0.278  0.540  1.0
  O  O15  1  0.722  0.778  0.960  1.0
  O  O16  1  0.778  0.278  0.960  1.0
  O  O17  1  0.722  0.778  0.540  1.0
  O  O18  1  0.222  0.722  0.460  1.0
  O  O19  1  0.278  0.222  0.040  1.0
[/CIF]
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The compound described by BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three 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 22-25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and two equivalent Ce(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Ce(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.260
_cell_length_b   6.248
_cell_length_c   8.813
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.647
_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
  Ba  Ba0  1  0.493  0.977  0.250  1.0
  Ba  Ba1  1  0.007  0.477  0.250  1.0
  Ba  Ba2  1  0.507  0.023  0.750  1.0
  Ba  Ba3  1  0.993  0.523  0.750  1.0
  Ce  Ce4  1  0.500  0.500  0.000  1.0
  Ce  Ce5  1  0.000  0.000  0.500  1.0
  Ce  Ce6  1  0.500  0.500  0.500  1.0
  Ce  Ce7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.575  0.517  0.250  1.0
  O  O9  1  0.925  0.017  0.250  1.0
  O  O10  1  0.425  0.483  0.750  1.0
  O  O11  1  0.075  0.983  0.750  1.0
  O  O12  1  0.222  0.722  0.040  1.0
  O  O13  1  0.278  0.222  0.460  1.0
  O  O14  1  0.778  0.278  0.540  1.0
  O  O15  1  0.722  0.778  0.960  1.0
  O  O16  1  0.778  0.278  0.960  1.0
  O  O17  1  0.722  0.778  0.540  1.0
  O  O18  1  0.222  0.722  0.460  1.0
  O  O19  1  0.278  0.222  0.040  1.0
[/CIF]
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