The crystal structure described by SrHfO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.138
_cell_length_b   4.138
_cell_length_c   4.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.008
_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
  Sr  Sr0  1  0.500  0.500  0.515  1.0
  Hf  Hf1  1  0.000  0.000  0.993  1.0
  O  O2  1  0.500  0.000  0.975  1.0
  O  O3  1  0.000  0.500  0.975  1.0
  O  O4  1  0.000  0.000  0.486  1.0
[/CIF]
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The crystal structure described by SrHfO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Hf(1)O6 octahedra. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.138
_cell_length_b   4.138
_cell_length_c   4.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   71.008
_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
  Sr  Sr0  1  0.500  0.500  0.515  1.0
  Hf  Hf1  1  0.000  0.000  0.993  1.0
  O  O2  1  0.500  0.000  0.975  1.0
  O  O3  1  0.000  0.500  0.975  1.0
  O  O4  1  0.000  0.000  0.486  1.0
[/CIF]
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