The material described by CeZr2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six O(2,2) atoms. Zr(1) is bonded in a body-centered cubic geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. There are four 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 six equivalent O(3)Zr4 tetrahedra, corners with seven equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Zr4 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)Ce3Zr tetrahedra; edges with three equivalent O(2)Ce3Zr tetrahedra; and edges with three equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four O(2,2)Ce3Zr tetrahedra; corners with six equivalent O(1)CeZr3 tetrahedra; corners with six equivalent O(3)Zr4 tetrahedra; edges with three equivalent O(1)CeZr3 tetrahedra; and edges with three equivalent O(3)Zr4 tetrahedra. In the fourth 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)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_CeZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.729
_cell_length_b   3.729
_cell_length_c   9.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   108.638
_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
  Zr  Zr1  1  0.333  0.667  0.659  1.0
  Zr  Zr2  1  0.667  0.333  0.341  1.0
  O  O3  1  0.000  0.000  0.264  1.0
  O  O4  1  0.333  0.667  0.906  1.0
  O  O5  1  0.667  0.333  0.582  1.0
  O  O6  1  0.667  0.333  0.094  1.0
  O  O7  1  0.000  0.000  0.736  1.0
  O  O8  1  0.333  0.667  0.418  1.0
[/CIF]
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The material described by CeZr2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six O(2,2) atoms. Zr(1) is bonded in a body-centered cubic geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. There are four 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 six equivalent O(3)Zr4 tetrahedra, corners with seven equivalent O(1)CeZr3 tetrahedra, edges with three equivalent O(2)Ce3Zr tetrahedra, and edges with three equivalent O(3)Zr4 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)Ce3Zr tetrahedra; edges with three equivalent O(2)Ce3Zr tetrahedra; and edges with three equivalent O(1)CeZr3 tetrahedra. In the third O site, O(3) is bonded to four equivalent Zr(1) atoms to form OZr4 tetrahedra that share corners with four O(2,2)Ce3Zr tetrahedra; corners with six equivalent O(1)CeZr3 tetrahedra; corners with six equivalent O(3)Zr4 tetrahedra; edges with three equivalent O(1)CeZr3 tetrahedra; and edges with three equivalent O(3)Zr4 tetrahedra. In the fourth 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 four equivalent O(3)Zr4 tetrahedra; corners with nine O(2,2)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_CeZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.729
_cell_length_b   3.729
_cell_length_c   9.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   108.638
_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
  Zr  Zr1  1  0.333  0.667  0.659  1.0
  Zr  Zr2  1  0.667  0.333  0.341  1.0
  O  O3  1  0.000  0.000  0.264  1.0
  O  O4  1  0.333  0.667  0.906  1.0
  O  O5  1  0.667  0.333  0.582  1.0
  O  O6  1  0.667  0.333  0.094  1.0
  O  O7  1  0.000  0.000  0.736  1.0
  O  O8  1  0.333  0.667  0.418  1.0
[/CIF]
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