The crystal structure described by Gd2Hf2O7 crystallizes in the cubic Fd-3m space group. Gd(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Hf(1) is bonded to six equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Hf(1) atoms to form distorted OGd2Hf2 tetrahedra that share corners with two equivalent O(2)Gd4 tetrahedra, corners with twelve equivalent O(1)Gd2Hf2 tetrahedra,  an edgeedge with one O(2)Gd4 tetrahedra, and edges with four equivalent O(1)Gd2Hf2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Gd(1) atoms to form OGd4 tetrahedra that share corners with four equivalent O(2)Gd4 tetrahedra, corners with twelve equivalent O(1)Gd2Hf2 tetrahedra, and edges with six equivalent O(1)Gd2Hf2 tetrahedra. is represented by the CIF card [CIF]
data_Gd2Hf2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.433
_cell_length_b   7.433
_cell_length_c   7.433
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   290.393
_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  0.625  0.125  0.125  1.0
  Gd  Gd1  1  0.125  0.625  0.125  1.0
  Gd  Gd2  1  0.125  0.125  0.625  1.0
  Gd  Gd3  1  0.125  0.125  0.125  1.0
  Hf  Hf4  1  0.125  0.625  0.625  1.0
  Hf  Hf5  1  0.625  0.125  0.625  1.0
  Hf  Hf6  1  0.625  0.625  0.125  1.0
  Hf  Hf7  1  0.625  0.625  0.625  1.0
  O  O8  1  0.710  0.710  0.290  1.0
  O  O9  1  0.290  0.290  0.710  1.0
  O  O10  1  0.710  0.290  0.710  1.0
  O  O11  1  0.290  0.710  0.290  1.0
  O  O12  1  0.290  0.710  0.710  1.0
  O  O13  1  0.710  0.290  0.290  1.0
  O  O14  1  0.540  0.540  0.960  1.0
  O  O15  1  0.960  0.960  0.540  1.0
  O  O16  1  0.540  0.960  0.540  1.0
  O  O17  1  0.960  0.540  0.960  1.0
  O  O18  1  0.960  0.540  0.540  1.0
  O  O19  1  0.540  0.960  0.960  1.0
  O  O20  1  0.250  0.250  0.250  1.0
  O  O21  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Gd2Hf2O7 crystallizes in the cubic Fd-3m space group. Gd(1) is bonded in a body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Hf(1) is bonded to six equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Hf(1) atoms to form distorted OGd2Hf2 tetrahedra that share corners with two equivalent O(2)Gd4 tetrahedra, corners with twelve equivalent O(1)Gd2Hf2 tetrahedra,  an edgeedge with one O(2)Gd4 tetrahedra, and edges with four equivalent O(1)Gd2Hf2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Gd(1) atoms to form OGd4 tetrahedra that share corners with four equivalent O(2)Gd4 tetrahedra, corners with twelve equivalent O(1)Gd2Hf2 tetrahedra, and edges with six equivalent O(1)Gd2Hf2 tetrahedra. is represented by the CIF card [CIF]
data_Gd2Hf2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.433
_cell_length_b   7.433
_cell_length_c   7.433
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   290.393
_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  0.625  0.125  0.125  1.0
  Gd  Gd1  1  0.125  0.625  0.125  1.0
  Gd  Gd2  1  0.125  0.125  0.625  1.0
  Gd  Gd3  1  0.125  0.125  0.125  1.0
  Hf  Hf4  1  0.125  0.625  0.625  1.0
  Hf  Hf5  1  0.625  0.125  0.625  1.0
  Hf  Hf6  1  0.625  0.625  0.125  1.0
  Hf  Hf7  1  0.625  0.625  0.625  1.0
  O  O8  1  0.710  0.710  0.290  1.0
  O  O9  1  0.290  0.290  0.710  1.0
  O  O10  1  0.710  0.290  0.710  1.0
  O  O11  1  0.290  0.710  0.290  1.0
  O  O12  1  0.290  0.710  0.710  1.0
  O  O13  1  0.710  0.290  0.290  1.0
  O  O14  1  0.540  0.540  0.960  1.0
  O  O15  1  0.960  0.960  0.540  1.0
  O  O16  1  0.540  0.960  0.540  1.0
  O  O17  1  0.960  0.540  0.960  1.0
  O  O18  1  0.960  0.540  0.540  1.0
  O  O19  1  0.540  0.960  0.960  1.0
  O  O20  1  0.250  0.250  0.250  1.0
  O  O21  1  0.000  0.000  0.000  1.0
[/CIF]
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