The material described by BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Hf(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing SBa3Hf2 square pyramids. is represented by the CIF file [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.019
_cell_length_b   7.045
_cell_length_c   9.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   493.290
_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
  Ba  Ba0  1  0.493  0.537  0.250  1.0
  Ba  Ba1  1  0.007  0.037  0.250  1.0
  Ba  Ba2  1  0.507  0.463  0.750  1.0
  Ba  Ba3  1  0.993  0.963  0.750  1.0
  Hf  Hf4  1  0.000  0.500  0.000  1.0
  Hf  Hf5  1  0.500  0.000  0.500  1.0
  Hf  Hf6  1  0.000  0.500  0.500  1.0
  Hf  Hf7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.947  0.498  0.250  1.0
  S  S9  1  0.553  0.998  0.250  1.0
  S  S10  1  0.053  0.502  0.750  1.0
  S  S11  1  0.447  0.002  0.750  1.0
  S  S12  1  0.716  0.716  0.972  1.0
  S  S13  1  0.784  0.216  0.528  1.0
  S  S14  1  0.284  0.284  0.472  1.0
  S  S15  1  0.216  0.784  0.028  1.0
  S  S16  1  0.284  0.284  0.028  1.0
  S  S17  1  0.216  0.784  0.472  1.0
  S  S18  1  0.716  0.716  0.528  1.0
  S  S19  1  0.784  0.216  0.972  1.0
[/CIF]
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The material described by BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Hf(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing SBa3Hf2 square pyramids. is represented by the CIF file [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.019
_cell_length_b   7.045
_cell_length_c   9.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   493.290
_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
  Ba  Ba0  1  0.493  0.537  0.250  1.0
  Ba  Ba1  1  0.007  0.037  0.250  1.0
  Ba  Ba2  1  0.507  0.463  0.750  1.0
  Ba  Ba3  1  0.993  0.963  0.750  1.0
  Hf  Hf4  1  0.000  0.500  0.000  1.0
  Hf  Hf5  1  0.500  0.000  0.500  1.0
  Hf  Hf6  1  0.000  0.500  0.500  1.0
  Hf  Hf7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.947  0.498  0.250  1.0
  S  S9  1  0.553  0.998  0.250  1.0
  S  S10  1  0.053  0.502  0.750  1.0
  S  S11  1  0.447  0.002  0.750  1.0
  S  S12  1  0.716  0.716  0.972  1.0
  S  S13  1  0.784  0.216  0.528  1.0
  S  S14  1  0.284  0.284  0.472  1.0
  S  S15  1  0.216  0.784  0.028  1.0
  S  S16  1  0.284  0.284  0.028  1.0
  S  S17  1  0.216  0.784  0.472  1.0
  S  S18  1  0.716  0.716  0.528  1.0
  S  S19  1  0.784  0.216  0.972  1.0
[/CIF]
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