The compound described by Sr4HfO6 crystallizes in the trigonal R-3c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Hf(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Sr(2), four equivalent Sr(1), and one Hf(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4HfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.073
_cell_length_b   7.073
_cell_length_c   7.073
_cell_angle_alpha   90.199
_cell_angle_beta   90.199
_cell_angle_gamma   90.199
_symmetry_Int_Tables_number   1
_cell_volume   353.911
_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
  Sr  Sr0  1  0.750  0.107  0.393  1.0
  Sr  Sr1  1  0.607  0.250  0.893  1.0
  Sr  Sr2  1  0.893  0.607  0.250  1.0
  Sr  Sr3  1  0.750  0.750  0.750  1.0
  Sr  Sr4  1  0.250  0.250  0.250  1.0
  Sr  Sr5  1  0.107  0.393  0.750  1.0
  Sr  Sr6  1  0.393  0.750  0.107  1.0
  Sr  Sr7  1  0.250  0.893  0.607  1.0
  Hf  Hf8  1  0.500  0.500  0.500  1.0
  Hf  Hf9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.925  0.055  0.715  1.0
  O  O11  1  0.945  0.285  0.075  1.0
  O  O12  1  0.785  0.445  0.575  1.0
  O  O13  1  0.425  0.215  0.555  1.0
  O  O14  1  0.285  0.075  0.945  1.0
  O  O15  1  0.555  0.425  0.215  1.0
  O  O16  1  0.445  0.575  0.785  1.0
  O  O17  1  0.575  0.785  0.445  1.0
  O  O18  1  0.715  0.925  0.055  1.0
  O  O19  1  0.215  0.555  0.425  1.0
  O  O20  1  0.055  0.715  0.925  1.0
  O  O21  1  0.075  0.945  0.285  1.0
[/CIF]
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The compound described by Sr4HfO6 crystallizes in the trigonal R-3c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Hf(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Sr(2), four equivalent Sr(1), and one Hf(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr5Hf octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4HfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.073
_cell_length_b   7.073
_cell_length_c   7.073
_cell_angle_alpha   90.199
_cell_angle_beta   90.199
_cell_angle_gamma   90.199
_symmetry_Int_Tables_number   1
_cell_volume   353.911
_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
  Sr  Sr0  1  0.750  0.107  0.393  1.0
  Sr  Sr1  1  0.607  0.250  0.893  1.0
  Sr  Sr2  1  0.893  0.607  0.250  1.0
  Sr  Sr3  1  0.750  0.750  0.750  1.0
  Sr  Sr4  1  0.250  0.250  0.250  1.0
  Sr  Sr5  1  0.107  0.393  0.750  1.0
  Sr  Sr6  1  0.393  0.750  0.107  1.0
  Sr  Sr7  1  0.250  0.893  0.607  1.0
  Hf  Hf8  1  0.500  0.500  0.500  1.0
  Hf  Hf9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.925  0.055  0.715  1.0
  O  O11  1  0.945  0.285  0.075  1.0
  O  O12  1  0.785  0.445  0.575  1.0
  O  O13  1  0.425  0.215  0.555  1.0
  O  O14  1  0.285  0.075  0.945  1.0
  O  O15  1  0.555  0.425  0.215  1.0
  O  O16  1  0.445  0.575  0.785  1.0
  O  O17  1  0.575  0.785  0.445  1.0
  O  O18  1  0.715  0.925  0.055  1.0
  O  O19  1  0.215  0.555  0.425  1.0
  O  O20  1  0.055  0.715  0.925  1.0
  O  O21  1  0.075  0.945  0.285  1.0
[/CIF]
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