The material structure described by Ce2ZrO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ce(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ce(1) and two equivalent Zr(1) atoms to form OCe2Zr2 tetrahedra that share corners with six equivalent O(2)Ce4 tetrahedra, corners with ten equivalent O(1)Ce2Zr2 tetrahedra,  an edgeedge with one O(2)Ce4 tetrahedra, and edges with five equivalent O(1)Ce2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Ce(1) atoms to form OCe4 tetrahedra that share corners with four equivalent O(2)Ce4 tetrahedra, corners with twelve equivalent O(1)Ce2Zr2 tetrahedra, edges with two equivalent O(1)Ce2Zr2 tetrahedra, and edges with four equivalent O(2)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_Ce2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.489
_cell_length_b   8.489
_cell_length_c   8.489
_cell_angle_alpha   154.237
_cell_angle_beta   154.237
_cell_angle_gamma   36.756
_symmetry_Int_Tables_number   1
_cell_volume   115.403
_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  0.336  0.336  0.000  1.0
  Ce  Ce1  1  0.664  0.664  0.000  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.422  0.922  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.078  0.578  0.500  1.0
  O  O6  1  0.922  0.422  0.500  1.0
  O  O7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.578  0.078  0.500  1.0
[/CIF]
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The material structure described by Ce2ZrO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ce(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ce(1) and two equivalent Zr(1) atoms to form OCe2Zr2 tetrahedra that share corners with six equivalent O(2)Ce4 tetrahedra, corners with ten equivalent O(1)Ce2Zr2 tetrahedra,  an edgeedge with one O(2)Ce4 tetrahedra, and edges with five equivalent O(1)Ce2Zr2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Ce(1) atoms to form OCe4 tetrahedra that share corners with four equivalent O(2)Ce4 tetrahedra, corners with twelve equivalent O(1)Ce2Zr2 tetrahedra, edges with two equivalent O(1)Ce2Zr2 tetrahedra, and edges with four equivalent O(2)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_Ce2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.489
_cell_length_b   8.489
_cell_length_c   8.489
_cell_angle_alpha   154.237
_cell_angle_beta   154.237
_cell_angle_gamma   36.756
_symmetry_Int_Tables_number   1
_cell_volume   115.403
_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  0.336  0.336  0.000  1.0
  Ce  Ce1  1  0.664  0.664  0.000  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.422  0.922  0.500  1.0
  O  O4  1  0.750  0.250  0.500  1.0
  O  O5  1  0.078  0.578  0.500  1.0
  O  O6  1  0.922  0.422  0.500  1.0
  O  O7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.578  0.078  0.500  1.0
[/CIF]
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