The compound described by SrHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Hf(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_SrHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.730
_cell_length_b   7.082
_cell_length_c   9.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   464.280
_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  0.023  0.423  0.250  1.0
  Sr  Sr1  1  0.977  0.577  0.750  1.0
  Sr  Sr2  1  0.523  0.077  0.750  1.0
  Sr  Sr3  1  0.477  0.923  0.250  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  Hf  Hf6  1  0.000  0.000  0.500  1.0
  Hf  Hf7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.306  0.198  0.047  1.0
  S  S9  1  0.694  0.802  0.953  1.0
  S  S10  1  0.806  0.302  0.953  1.0
  S  S11  1  0.694  0.802  0.547  1.0
  S  S12  1  0.194  0.698  0.047  1.0
  S  S13  1  0.306  0.198  0.453  1.0
  S  S14  1  0.194  0.698  0.453  1.0
  S  S15  1  0.806  0.302  0.547  1.0
  S  S16  1  0.593  0.517  0.250  1.0
  S  S17  1  0.407  0.483  0.750  1.0
  S  S18  1  0.093  0.983  0.750  1.0
  S  S19  1  0.907  0.017  0.250  1.0
[/CIF]
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The compound described by SrHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Hf(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a distorted square co-planar geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_SrHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.730
_cell_length_b   7.082
_cell_length_c   9.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   464.280
_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  0.023  0.423  0.250  1.0
  Sr  Sr1  1  0.977  0.577  0.750  1.0
  Sr  Sr2  1  0.523  0.077  0.750  1.0
  Sr  Sr3  1  0.477  0.923  0.250  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  Hf  Hf6  1  0.000  0.000  0.500  1.0
  Hf  Hf7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.306  0.198  0.047  1.0
  S  S9  1  0.694  0.802  0.953  1.0
  S  S10  1  0.806  0.302  0.953  1.0
  S  S11  1  0.694  0.802  0.547  1.0
  S  S12  1  0.194  0.698  0.047  1.0
  S  S13  1  0.306  0.198  0.453  1.0
  S  S14  1  0.194  0.698  0.453  1.0
  S  S15  1  0.806  0.302  0.547  1.0
  S  S16  1  0.593  0.517  0.250  1.0
  S  S17  1  0.407  0.483  0.750  1.0
  S  S18  1  0.093  0.983  0.750  1.0
  S  S19  1  0.907  0.017  0.250  1.0
[/CIF]
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