The structure described by CeZrO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Zr(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 Ce(1) and three equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with six equivalent O(2)Ce3Zr tetrahedra, corners with ten equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Ce(1) and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with six equivalent O(1)CeZr3 tetrahedra, corners with ten equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. is represented by the CIF card [CIF]
data_CeZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.447
_cell_length_b   6.447
_cell_length_c   6.447
_cell_angle_alpha   34.062
_cell_angle_beta   34.062
_cell_angle_gamma   34.062
_symmetry_Int_Tables_number   1
_cell_volume   74.953
_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  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.370  0.370  0.370  1.0
  O  O3  1  0.879  0.879  0.879  1.0
  O  O4  1  0.630  0.630  0.630  1.0
  O  O5  1  0.121  0.121  0.121  1.0
[/CIF]
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The structure described by CeZrO4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Zr(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 Ce(1) and three equivalent Zr(1) atoms to form OCeZr3 tetrahedra that share corners with six equivalent O(2)Ce3Zr tetrahedra, corners with ten equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. In the second O site, O(2) is bonded to three equivalent Ce(1) and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with six equivalent O(1)CeZr3 tetrahedra, corners with ten equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. is represented by the CIF card [CIF]
data_CeZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.447
_cell_length_b   6.447
_cell_length_c   6.447
_cell_angle_alpha   34.062
_cell_angle_beta   34.062
_cell_angle_gamma   34.062
_symmetry_Int_Tables_number   1
_cell_volume   74.953
_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  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.370  0.370  0.370  1.0
  O  O3  1  0.879  0.879  0.879  1.0
  O  O4  1  0.630  0.630  0.630  1.0
  O  O5  1  0.121  0.121  0.121  1.0
[/CIF]
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