The material described by Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are three 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 three equivalent O(2)Ce3Zr tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with nine 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 three equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, corners with seven equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(3)Ce4 tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Ce(1) atoms to form OCe4 tetrahedra that share corners with four equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Ce4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.810
_cell_length_b   3.810
_cell_length_c   9.216
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   115.854
_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  0.333  0.667  0.674  1.0
  Ce  Ce1  1  0.667  0.333  0.326  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.667  0.333  0.071  1.0
  O  O4  1  0.000  0.000  0.764  1.0
  O  O5  1  0.333  0.667  0.414  1.0
  O  O6  1  0.333  0.667  0.929  1.0
  O  O7  1  0.667  0.333  0.586  1.0
  O  O8  1  0.000  0.000  0.236  1.0
[/CIF]
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The material described by Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to one O(1), three equivalent O(2), and four equivalent O(3) atoms. Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are three 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 three equivalent O(2)Ce3Zr tetrahedra, corners with four equivalent O(3)Ce4 tetrahedra, corners with nine 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 three equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, corners with seven equivalent O(2)Ce3Zr tetrahedra, edges with three equivalent O(3)Ce4 tetrahedra, and edges with three equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Ce(1) atoms to form OCe4 tetrahedra that share corners with four equivalent O(1)CeZr3 tetrahedra, corners with six equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Ce4 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Ce4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce2ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.810
_cell_length_b   3.810
_cell_length_c   9.216
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   115.854
_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  0.333  0.667  0.674  1.0
  Ce  Ce1  1  0.667  0.333  0.326  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.667  0.333  0.071  1.0
  O  O4  1  0.000  0.000  0.764  1.0
  O  O5  1  0.333  0.667  0.414  1.0
  O  O6  1  0.333  0.667  0.929  1.0
  O  O7  1  0.667  0.333  0.586  1.0
  O  O8  1  0.000  0.000  0.236  1.0
[/CIF]
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