The material structure described by Ho2Hf2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ho site, Ho(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form HoO12 cuboctahedra that share corners with four equivalent Ho(2)O12 cuboctahedra, faces with four equivalent Ho(2)O12 cuboctahedra, and faces with eight equivalent Hf(1)O5 square pyramids. Hf(1) is bonded to one O(2) and four equivalent O(1) atoms to form HfO5 square pyramids that share corners with five equivalent Hf(1)O5 square pyramids and faces with four equivalent Ho(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ho(1), two equivalent Ho(2), and two equivalent Hf(1) atoms to form a mixture of distorted face, corner, and edge-sharing OHo4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ho(2) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2Hf2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.096
_cell_length_b   4.096
_cell_length_c   7.447
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.951
_cell_formula_units_Z   1
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
  Ho  Ho0  1  0.000  0.000  0.000  1.0
  Ho  Ho1  1  0.000  0.000  0.500  1.0
  Hf  Hf2  1  0.500  0.500  0.220  1.0
  Hf  Hf3  1  0.500  0.500  0.780  1.0
  O  O4  1  0.500  0.000  0.261  1.0
  O  O5  1  0.500  0.000  0.739  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.500  0.261  1.0
  O  O8  1  0.000  0.500  0.739  1.0
[/CIF]
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The material structure described by Ho2Hf2O5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. In the second Ho site, Ho(2) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form HoO12 cuboctahedra that share corners with four equivalent Ho(2)O12 cuboctahedra, faces with four equivalent Ho(2)O12 cuboctahedra, and faces with eight equivalent Hf(1)O5 square pyramids. Hf(1) is bonded to one O(2) and four equivalent O(1) atoms to form HfO5 square pyramids that share corners with five equivalent Hf(1)O5 square pyramids and faces with four equivalent Ho(2)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ho(1), two equivalent Ho(2), and two equivalent Hf(1) atoms to form a mixture of distorted face, corner, and edge-sharing OHo4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the second O site, O(2) is bonded in a linear geometry to four equivalent Ho(2) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ho2Hf2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.096
_cell_length_b   4.096
_cell_length_c   7.447
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.951
_cell_formula_units_Z   1
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
  Ho  Ho0  1  0.000  0.000  0.000  1.0
  Ho  Ho1  1  0.000  0.000  0.500  1.0
  Hf  Hf2  1  0.500  0.500  0.220  1.0
  Hf  Hf3  1  0.500  0.500  0.780  1.0
  O  O4  1  0.500  0.000  0.261  1.0
  O  O5  1  0.500  0.000  0.739  1.0
  O  O6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.000  0.500  0.261  1.0
  O  O8  1  0.000  0.500  0.739  1.0
[/CIF]
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