The crystal structure described by Gd2HfO5 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Gd(1) and one Hf(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Gd(1) and one Hf(1) atom. In the third O site, O(3) is bonded to two equivalent Gd(1) and two equivalent Hf(1) atoms to form distorted corner-sharing OGd2Hf2 trigonal pyramids. is represented by the CIF file [CIF]
data_Gd2HfO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.590
_cell_length_b   6.590
_cell_length_c   7.729
_cell_angle_alpha   69.447
_cell_angle_beta   69.447
_cell_angle_gamma   49.781
_symmetry_Int_Tables_number   1
_cell_volume   236.361
_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
  Gd  Gd0  1  0.366  0.353  0.750  1.0
  Gd  Gd1  1  0.353  0.366  0.250  1.0
  Gd  Gd2  1  0.647  0.634  0.750  1.0
  Gd  Gd3  1  0.634  0.647  0.250  1.0
  Hf  Hf4  1  0.000  0.000  0.500  1.0
  Hf  Hf5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.250  0.604  0.956  1.0
  O  O7  1  0.604  0.250  0.456  1.0
  O  O8  1  0.978  0.678  0.641  1.0
  O  O9  1  0.322  0.022  0.859  1.0
  O  O10  1  0.678  0.978  0.141  1.0
  O  O11  1  0.022  0.322  0.359  1.0
  O  O12  1  0.396  0.750  0.544  1.0
  O  O13  1  0.829  0.171  0.750  1.0
  O  O14  1  0.750  0.396  0.044  1.0
  O  O15  1  0.171  0.829  0.250  1.0
[/CIF]
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The crystal structure described by Gd2HfO5 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 6-coordinate geometry to one O(3), two equivalent O(2), and three equivalent O(1) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Gd(1) and one Hf(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Gd(1) and one Hf(1) atom. In the third O site, O(3) is bonded to two equivalent Gd(1) and two equivalent Hf(1) atoms to form distorted corner-sharing OGd2Hf2 trigonal pyramids. is represented by the CIF file [CIF]
data_Gd2HfO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.590
_cell_length_b   6.590
_cell_length_c   7.729
_cell_angle_alpha   69.447
_cell_angle_beta   69.447
_cell_angle_gamma   49.781
_symmetry_Int_Tables_number   1
_cell_volume   236.361
_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
  Gd  Gd0  1  0.366  0.353  0.750  1.0
  Gd  Gd1  1  0.353  0.366  0.250  1.0
  Gd  Gd2  1  0.647  0.634  0.750  1.0
  Gd  Gd3  1  0.634  0.647  0.250  1.0
  Hf  Hf4  1  0.000  0.000  0.500  1.0
  Hf  Hf5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.250  0.604  0.956  1.0
  O  O7  1  0.604  0.250  0.456  1.0
  O  O8  1  0.978  0.678  0.641  1.0
  O  O9  1  0.322  0.022  0.859  1.0
  O  O10  1  0.678  0.978  0.141  1.0
  O  O11  1  0.022  0.322  0.359  1.0
  O  O12  1  0.396  0.750  0.544  1.0
  O  O13  1  0.829  0.171  0.750  1.0
  O  O14  1  0.750  0.396  0.044  1.0
  O  O15  1  0.171  0.829  0.250  1.0
[/CIF]
.