The compound described by CeHfO4 crystallizes in the monoclinic C2/c space group. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(1) and one Hf(1) atom. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Hf(1) atoms to form a mixture of distorted edge and corner-sharing OCe2Hf2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeHfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.577
_cell_length_b   6.577
_cell_length_c   5.242
_cell_angle_alpha   69.170
_cell_angle_beta   69.170
_cell_angle_gamma   114.094
_symmetry_Int_Tables_number   1
_cell_volume   156.627
_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  0.864  0.136  0.250  1.0
  Ce  Ce1  1  0.136  0.864  0.750  1.0
  Hf  Hf2  1  0.596  0.404  0.750  1.0
  Hf  Hf3  1  0.404  0.596  0.250  1.0
  O  O4  1  0.885  0.451  0.837  1.0
  O  O5  1  0.549  0.115  0.663  1.0
  O  O6  1  0.283  0.233  0.233  1.0
  O  O7  1  0.767  0.717  0.267  1.0
  O  O8  1  0.233  0.283  0.733  1.0
  O  O9  1  0.717  0.767  0.767  1.0
  O  O10  1  0.451  0.885  0.337  1.0
  O  O11  1  0.115  0.549  0.163  1.0
[/CIF]
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The compound described by CeHfO4 crystallizes in the monoclinic C2/c space group. Ce(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Hf(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(1) and one Hf(1) atom. In the second O site, O(2) is bonded to two equivalent Ce(1) and two equivalent Hf(1) atoms to form a mixture of distorted edge and corner-sharing OCe2Hf2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeHfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.577
_cell_length_b   6.577
_cell_length_c   5.242
_cell_angle_alpha   69.170
_cell_angle_beta   69.170
_cell_angle_gamma   114.094
_symmetry_Int_Tables_number   1
_cell_volume   156.627
_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  0.864  0.136  0.250  1.0
  Ce  Ce1  1  0.136  0.864  0.750  1.0
  Hf  Hf2  1  0.596  0.404  0.750  1.0
  Hf  Hf3  1  0.404  0.596  0.250  1.0
  O  O4  1  0.885  0.451  0.837  1.0
  O  O5  1  0.549  0.115  0.663  1.0
  O  O6  1  0.283  0.233  0.233  1.0
  O  O7  1  0.767  0.717  0.267  1.0
  O  O8  1  0.233  0.283  0.733  1.0
  O  O9  1  0.717  0.767  0.767  1.0
  O  O10  1  0.451  0.885  0.337  1.0
  O  O11  1  0.115  0.549  0.163  1.0
[/CIF]
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