The material structure described by CeAlO3 crystallizes in the tetragonal I4/mcm space group. Ce(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CeO12 cuboctahedra that share corners with twelve equivalent Ce(1)O12 cuboctahedra, faces with six equivalent Ce(1)O12 cuboctahedra, and faces with eight equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Al(1)O6 octahedra and faces with eight equivalent Ce(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ce(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ce(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   5.331
_cell_length_c   5.331
_cell_angle_alpha   120.301
_cell_angle_beta   120.301
_cell_angle_gamma   89.479
_symmetry_Int_Tables_number   1
_cell_volume   106.622
_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
  Ce  Ce0  1  0.250  0.750  0.500  1.0
  Ce  Ce1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.281  0.781  0.062  1.0
  O  O5  1  0.781  0.719  0.500  1.0
  O  O6  1  0.219  0.281  0.500  1.0
  O  O7  1  0.719  0.219  0.938  1.0
  O  O8  1  0.250  0.250  0.000  1.0
  O  O9  1  0.750  0.750  0.000  1.0
[/CIF]
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The material structure described by CeAlO3 crystallizes in the tetragonal I4/mcm space group. Ce(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form CeO12 cuboctahedra that share corners with twelve equivalent Ce(1)O12 cuboctahedra, faces with six equivalent Ce(1)O12 cuboctahedra, and faces with eight equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form AlO6 octahedra that share corners with six equivalent Al(1)O6 octahedra and faces with eight equivalent Ce(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ce(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ce(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.331
_cell_length_b   5.331
_cell_length_c   5.331
_cell_angle_alpha   120.301
_cell_angle_beta   120.301
_cell_angle_gamma   89.479
_symmetry_Int_Tables_number   1
_cell_volume   106.622
_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
  Ce  Ce0  1  0.250  0.750  0.500  1.0
  Ce  Ce1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.281  0.781  0.062  1.0
  O  O5  1  0.781  0.719  0.500  1.0
  O  O6  1  0.219  0.281  0.500  1.0
  O  O7  1  0.719  0.219  0.938  1.0
  O  O8  1  0.250  0.250  0.000  1.0
  O  O9  1  0.750  0.750  0.000  1.0
[/CIF]
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