The compound described by Ce3ZrO8 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ce(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to one Ce(2), two equivalent Ce(1), and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(2)Ce3Zr tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra,  an edgeedge with one O(2)Ce3Zr tetrahedra,  an edgeedge with one O(4)Ce4 tetrahedra, and edges with three equivalent O(3)Ce3Zr tetrahedra. In the third O site, O(3) is bonded to one Ce(2), two equivalent Ce(1), and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(2)Ce3Zr tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra,  an edgeedge with one O(3)Ce3Zr tetrahedra,  an edgeedge with one O(4)Ce4 tetrahedra, and edges with three equivalent O(2)Ce3Zr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(4)Ce4 tetrahedra, corners with six equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra,  an edgeedge with one O(2)Ce3Zr tetrahedra,  an edgeedge with one O(3)Ce3Zr tetrahedra, and edges with three equivalent O(4)Ce4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce3ZrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.662
_cell_length_b   7.662
_cell_length_c   5.439
_cell_angle_alpha   89.835
_cell_angle_beta   89.835
_cell_angle_gamma   90.375
_symmetry_Int_Tables_number   1
_cell_volume   319.347
_cell_formula_units_Z   2
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  0.622  0.868  0.760  1.0
  Ce  Ce1  1  0.125  0.875  0.750  1.0
  Ce  Ce2  1  0.868  0.622  0.260  1.0
  Ce  Ce3  1  0.378  0.132  0.240  1.0
  Ce  Ce4  1  0.132  0.378  0.740  1.0
  Ce  Ce5  1  0.875  0.125  0.250  1.0
  Zr  Zr6  1  0.368  0.632  0.250  1.0
  Zr  Zr7  1  0.632  0.368  0.750  1.0
  O  O8  1  0.605  0.636  0.056  1.0
  O  O9  1  0.367  0.882  0.987  1.0
  O  O10  1  0.386  0.856  0.477  1.0
  O  O11  1  0.636  0.605  0.556  1.0
  O  O12  1  0.144  0.614  0.023  1.0
  O  O13  1  0.881  0.864  0.998  1.0
  O  O14  1  0.864  0.881  0.498  1.0
  O  O15  1  0.118  0.633  0.513  1.0
  O  O16  1  0.633  0.118  0.013  1.0
  O  O17  1  0.395  0.364  0.944  1.0
  O  O18  1  0.364  0.395  0.444  1.0
  O  O19  1  0.614  0.144  0.523  1.0
  O  O20  1  0.119  0.136  0.002  1.0
  O  O21  1  0.856  0.386  0.977  1.0
  O  O22  1  0.882  0.367  0.487  1.0
  O  O23  1  0.136  0.119  0.502  1.0
[/CIF]
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The compound described by Ce3ZrO8 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ce(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to one Ce(2), two equivalent Ce(1), and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(2)Ce3Zr tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra,  an edgeedge with one O(2)Ce3Zr tetrahedra,  an edgeedge with one O(4)Ce4 tetrahedra, and edges with three equivalent O(3)Ce3Zr tetrahedra. In the third O site, O(3) is bonded to one Ce(2), two equivalent Ce(1), and one Zr(1) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(2)Ce3Zr tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce4 tetrahedra,  an edgeedge with one O(3)Ce3Zr tetrahedra,  an edgeedge with one O(4)Ce4 tetrahedra, and edges with three equivalent O(2)Ce3Zr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Ce(1) and two equivalent Ce(2) atoms to form OCe4 tetrahedra that share corners with two equivalent O(4)Ce4 tetrahedra, corners with six equivalent O(2)Ce3Zr tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra,  an edgeedge with one O(2)Ce3Zr tetrahedra,  an edgeedge with one O(3)Ce3Zr tetrahedra, and edges with three equivalent O(4)Ce4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce3ZrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.662
_cell_length_b   7.662
_cell_length_c   5.439
_cell_angle_alpha   89.835
_cell_angle_beta   89.835
_cell_angle_gamma   90.375
_symmetry_Int_Tables_number   1
_cell_volume   319.347
_cell_formula_units_Z   2
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  0.622  0.868  0.760  1.0
  Ce  Ce1  1  0.125  0.875  0.750  1.0
  Ce  Ce2  1  0.868  0.622  0.260  1.0
  Ce  Ce3  1  0.378  0.132  0.240  1.0
  Ce  Ce4  1  0.132  0.378  0.740  1.0
  Ce  Ce5  1  0.875  0.125  0.250  1.0
  Zr  Zr6  1  0.368  0.632  0.250  1.0
  Zr  Zr7  1  0.632  0.368  0.750  1.0
  O  O8  1  0.605  0.636  0.056  1.0
  O  O9  1  0.367  0.882  0.987  1.0
  O  O10  1  0.386  0.856  0.477  1.0
  O  O11  1  0.636  0.605  0.556  1.0
  O  O12  1  0.144  0.614  0.023  1.0
  O  O13  1  0.881  0.864  0.998  1.0
  O  O14  1  0.864  0.881  0.498  1.0
  O  O15  1  0.118  0.633  0.513  1.0
  O  O16  1  0.633  0.118  0.013  1.0
  O  O17  1  0.395  0.364  0.944  1.0
  O  O18  1  0.364  0.395  0.444  1.0
  O  O19  1  0.614  0.144  0.523  1.0
  O  O20  1  0.119  0.136  0.002  1.0
  O  O21  1  0.856  0.386  0.977  1.0
  O  O22  1  0.882  0.367  0.487  1.0
  O  O23  1  0.136  0.119  0.502  1.0
[/CIF]
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