The crystal structure described by PrCeO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Pr(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Pr(1) and three equivalent Ce(1) atoms to form OCe3Pr tetrahedra that share corners with six equivalent O(2)CePr3 tetrahedra, corners with ten equivalent O(1)Ce3Pr tetrahedra, edges with three equivalent O(1)Ce3Pr tetrahedra, and edges with three equivalent O(2)CePr3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Pr(1) and one Ce(1) atom to form OCePr3 tetrahedra that share corners with six equivalent O(1)Ce3Pr tetrahedra, corners with ten equivalent O(2)CePr3 tetrahedra, edges with three equivalent O(1)Ce3Pr tetrahedra, and edges with three equivalent O(2)CePr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CePrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.807
_cell_length_b   6.807
_cell_length_c   6.807
_cell_angle_alpha   33.881
_cell_angle_beta   33.881
_cell_angle_gamma   33.881
_symmetry_Int_Tables_number   1
_cell_volume   87.363
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.631  0.631  0.631  1.0
  O  O3  1  0.119  0.119  0.119  1.0
  O  O4  1  0.881  0.881  0.881  1.0
  O  O5  1  0.369  0.369  0.369  1.0
[/CIF]
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The crystal structure described by PrCeO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Pr(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Pr(1) and three equivalent Ce(1) atoms to form OCe3Pr tetrahedra that share corners with six equivalent O(2)CePr3 tetrahedra, corners with ten equivalent O(1)Ce3Pr tetrahedra, edges with three equivalent O(1)Ce3Pr tetrahedra, and edges with three equivalent O(2)CePr3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Pr(1) and one Ce(1) atom to form OCePr3 tetrahedra that share corners with six equivalent O(1)Ce3Pr tetrahedra, corners with ten equivalent O(2)CePr3 tetrahedra, edges with three equivalent O(1)Ce3Pr tetrahedra, and edges with three equivalent O(2)CePr3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CePrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.807
_cell_length_b   6.807
_cell_length_c   6.807
_cell_angle_alpha   33.881
_cell_angle_beta   33.881
_cell_angle_gamma   33.881
_symmetry_Int_Tables_number   1
_cell_volume   87.363
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.631  0.631  0.631  1.0
  O  O3  1  0.119  0.119  0.119  1.0
  O  O4  1  0.881  0.881  0.881  1.0
  O  O5  1  0.369  0.369  0.369  1.0
[/CIF]
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