The material structure described by SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_SrHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.761
_cell_length_b   5.777
_cell_length_c   8.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.912
_cell_formula_units_Z   4
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  0.005  0.524  0.250  1.0
  Sr  Sr1  1  0.505  0.976  0.750  1.0
  Sr  Sr2  1  0.495  0.024  0.250  1.0
  Sr  Sr3  1  0.995  0.476  0.750  1.0
  Hf  Hf4  1  1.000  0.000  1.000  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  Hf  Hf6  1  0.500  0.500  0.500  1.0
  Hf  Hf7  1  1.000  0.000  0.500  1.0
  O  O8  1  0.219  0.281  0.465  1.0
  O  O9  1  0.719  0.219  0.535  1.0
  O  O10  1  0.281  0.781  0.035  1.0
  O  O11  1  0.781  0.719  0.965  1.0
  O  O12  1  0.781  0.719  0.535  1.0
  O  O13  1  0.281  0.781  0.465  1.0
  O  O14  1  0.719  0.219  0.965  1.0
  O  O15  1  0.219  0.281  0.035  1.0
  O  O16  1  0.934  0.987  0.250  1.0
  O  O17  1  0.434  0.513  0.750  1.0
  O  O18  1  0.566  0.487  0.250  1.0
  O  O19  1  0.066  0.013  0.750  1.0
[/CIF]
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The material structure described by SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_SrHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.761
_cell_length_b   5.777
_cell_length_c   8.141
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.912
_cell_formula_units_Z   4
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  0.005  0.524  0.250  1.0
  Sr  Sr1  1  0.505  0.976  0.750  1.0
  Sr  Sr2  1  0.495  0.024  0.250  1.0
  Sr  Sr3  1  0.995  0.476  0.750  1.0
  Hf  Hf4  1  1.000  0.000  1.000  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  Hf  Hf6  1  0.500  0.500  0.500  1.0
  Hf  Hf7  1  1.000  0.000  0.500  1.0
  O  O8  1  0.219  0.281  0.465  1.0
  O  O9  1  0.719  0.219  0.535  1.0
  O  O10  1  0.281  0.781  0.035  1.0
  O  O11  1  0.781  0.719  0.965  1.0
  O  O12  1  0.781  0.719  0.535  1.0
  O  O13  1  0.281  0.781  0.465  1.0
  O  O14  1  0.719  0.219  0.965  1.0
  O  O15  1  0.219  0.281  0.035  1.0
  O  O16  1  0.934  0.987  0.250  1.0
  O  O17  1  0.434  0.513  0.750  1.0
  O  O18  1  0.566  0.487  0.250  1.0
  O  O19  1  0.066  0.013  0.750  1.0
[/CIF]
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