The material structure described by Ce2ZrO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ce(1) and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with six equivalent O(2)Ce2Zr2 tetrahedra, corners with ten equivalent O(1)Ce3Zr tetrahedra, edges with two equivalent O(2)Ce2Zr2 tetrahedra, and edges with four equivalent O(1)Ce3Zr tetrahedra. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Zr(1) atoms to form OCe2Zr2 tetrahedra that share corners with four equivalent O(2)Ce2Zr2 tetrahedra, corners with twelve equivalent O(1)Ce3Zr tetrahedra, edges with two equivalent O(2)Ce2Zr2 tetrahedra, and edges with four equivalent O(1)Ce3Zr tetrahedra. is represented by the CIF card [CIF]
data_Ce2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.553
_cell_length_b   6.553
_cell_length_c   6.553
_cell_angle_alpha   146.259
_cell_angle_beta   131.674
_cell_angle_gamma   60.235
_symmetry_Int_Tables_number   1
_cell_volume   115.661
_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  0.665  0.665  0.000  1.0
  Ce  Ce1  1  0.335  0.335  0.000  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.596  0.839  0.756  1.0
  O  O4  1  0.236  0.500  0.736  1.0
  O  O5  1  0.917  0.161  0.756  1.0
  O  O6  1  0.764  0.500  0.264  1.0
  O  O7  1  0.404  0.161  0.244  1.0
  O  O8  1  0.083  0.839  0.244  1.0
[/CIF]
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The material structure described by Ce2ZrO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ce(1) and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with six equivalent O(2)Ce2Zr2 tetrahedra, corners with ten equivalent O(1)Ce3Zr tetrahedra, edges with two equivalent O(2)Ce2Zr2 tetrahedra, and edges with four equivalent O(1)Ce3Zr tetrahedra. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Zr(1) atoms to form OCe2Zr2 tetrahedra that share corners with four equivalent O(2)Ce2Zr2 tetrahedra, corners with twelve equivalent O(1)Ce3Zr tetrahedra, edges with two equivalent O(2)Ce2Zr2 tetrahedra, and edges with four equivalent O(1)Ce3Zr tetrahedra. is represented by the CIF card [CIF]
data_Ce2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.553
_cell_length_b   6.553
_cell_length_c   6.553
_cell_angle_alpha   146.259
_cell_angle_beta   131.674
_cell_angle_gamma   60.235
_symmetry_Int_Tables_number   1
_cell_volume   115.661
_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  0.665  0.665  0.000  1.0
  Ce  Ce1  1  0.335  0.335  0.000  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.596  0.839  0.756  1.0
  O  O4  1  0.236  0.500  0.736  1.0
  O  O5  1  0.917  0.161  0.756  1.0
  O  O6  1  0.764  0.500  0.264  1.0
  O  O7  1  0.404  0.161  0.244  1.0
  O  O8  1  0.083  0.839  0.244  1.0
[/CIF]
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