The structure described by CeHfO4 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), three equivalent O(3), and three equivalent O(4) atoms. Hf(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Ce(1) and one Hf(1) atom. In the fourth O site, O(4) is bonded to three equivalent Ce(1) and one Hf(1) atom to form a mixture of distorted corner and edge-sharing OCe3Hf tetrahedra. is represented by the CIF file [CIF]
data_CeHfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.413
_cell_length_b   7.703
_cell_length_c   7.713
_cell_angle_alpha   83.522
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.563
_cell_formula_units_Z   4
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  0.273  0.385  0.353  1.0
  Ce  Ce1  1  0.227  0.885  0.353  1.0
  Ce  Ce2  1  0.773  0.115  0.647  1.0
  Ce  Ce3  1  0.727  0.615  0.647  1.0
  Hf  Hf4  1  0.773  0.185  0.153  1.0
  Hf  Hf5  1  0.727  0.685  0.153  1.0
  Hf  Hf6  1  0.273  0.315  0.847  1.0
  Hf  Hf7  1  0.227  0.815  0.847  1.0
  O  O8  1  0.100  0.316  0.080  1.0
  O  O9  1  0.400  0.816  0.080  1.0
  O  O10  1  0.609  0.428  0.177  1.0
  O  O11  1  0.891  0.928  0.177  1.0
  O  O12  1  0.490  0.114  0.332  1.0
  O  O13  1  0.990  0.166  0.397  1.0
  O  O14  1  0.010  0.614  0.332  1.0
  O  O15  1  0.510  0.666  0.397  1.0
  O  O16  1  0.490  0.334  0.603  1.0
  O  O17  1  0.990  0.386  0.668  1.0
  O  O18  1  0.010  0.834  0.603  1.0
  O  O19  1  0.510  0.886  0.668  1.0
  O  O20  1  0.109  0.072  0.823  1.0
  O  O21  1  0.391  0.572  0.823  1.0
  O  O22  1  0.600  0.184  0.920  1.0
  O  O23  1  0.900  0.684  0.920  1.0
[/CIF]
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The structure described by CeHfO4 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), three equivalent O(3), and three equivalent O(4) atoms. Hf(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Ce(1) and one Hf(1) atom. In the fourth O site, O(4) is bonded to three equivalent Ce(1) and one Hf(1) atom to form a mixture of distorted corner and edge-sharing OCe3Hf tetrahedra. is represented by the CIF file [CIF]
data_CeHfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.413
_cell_length_b   7.703
_cell_length_c   7.713
_cell_angle_alpha   83.522
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.563
_cell_formula_units_Z   4
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  0.273  0.385  0.353  1.0
  Ce  Ce1  1  0.227  0.885  0.353  1.0
  Ce  Ce2  1  0.773  0.115  0.647  1.0
  Ce  Ce3  1  0.727  0.615  0.647  1.0
  Hf  Hf4  1  0.773  0.185  0.153  1.0
  Hf  Hf5  1  0.727  0.685  0.153  1.0
  Hf  Hf6  1  0.273  0.315  0.847  1.0
  Hf  Hf7  1  0.227  0.815  0.847  1.0
  O  O8  1  0.100  0.316  0.080  1.0
  O  O9  1  0.400  0.816  0.080  1.0
  O  O10  1  0.609  0.428  0.177  1.0
  O  O11  1  0.891  0.928  0.177  1.0
  O  O12  1  0.490  0.114  0.332  1.0
  O  O13  1  0.990  0.166  0.397  1.0
  O  O14  1  0.010  0.614  0.332  1.0
  O  O15  1  0.510  0.666  0.397  1.0
  O  O16  1  0.490  0.334  0.603  1.0
  O  O17  1  0.990  0.386  0.668  1.0
  O  O18  1  0.010  0.834  0.603  1.0
  O  O19  1  0.510  0.886  0.668  1.0
  O  O20  1  0.109  0.072  0.823  1.0
  O  O21  1  0.391  0.572  0.823  1.0
  O  O22  1  0.600  0.184  0.920  1.0
  O  O23  1  0.900  0.684  0.920  1.0
[/CIF]
.