The crystal structure described by BaCeO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Ce(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two 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 CIF file [CIF]
data_BaCeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   6.236
_cell_length_c   6.236
_cell_angle_alpha   60.708
_cell_angle_beta   60.028
_cell_angle_gamma   60.028
_symmetry_Int_Tables_number   1
_cell_volume   172.267
_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
  Ba  Ba0  1  0.750  0.259  0.741  1.0
  Ba  Ba1  1  0.250  0.741  0.259  1.0
  Ce  Ce2  1  0.000  0.500  0.000  1.0
  Ce  Ce3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.205  0.295  0.295  1.0
  O  O5  1  0.295  0.705  0.705  1.0
  O  O6  1  0.795  0.705  0.705  1.0
  O  O7  1  0.705  0.295  0.295  1.0
  O  O8  1  0.250  0.170  0.830  1.0
  O  O9  1  0.750  0.830  0.170  1.0
[/CIF]
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The crystal structure described by BaCeO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Ce(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two 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 CIF file [CIF]
data_BaCeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   6.236
_cell_length_c   6.236
_cell_angle_alpha   60.708
_cell_angle_beta   60.028
_cell_angle_gamma   60.028
_symmetry_Int_Tables_number   1
_cell_volume   172.267
_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
  Ba  Ba0  1  0.750  0.259  0.741  1.0
  Ba  Ba1  1  0.250  0.741  0.259  1.0
  Ce  Ce2  1  0.000  0.500  0.000  1.0
  Ce  Ce3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.205  0.295  0.295  1.0
  O  O5  1  0.295  0.705  0.705  1.0
  O  O6  1  0.795  0.705  0.705  1.0
  O  O7  1  0.705  0.295  0.295  1.0
  O  O8  1  0.250  0.170  0.830  1.0
  O  O9  1  0.750  0.830  0.170  1.0
[/CIF]
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