The compound described by CaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(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 38-39°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Hf(1) atoms to form distorted corner-sharing SCa2Hf2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_CaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.560
_cell_length_b   7.018
_cell_length_c   9.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   441.893
_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
  Ca  Ca0  1  0.472  0.589  0.250  1.0
  Ca  Ca1  1  0.028  0.089  0.250  1.0
  Ca  Ca2  1  0.528  0.411  0.750  1.0
  Ca  Ca3  1  0.972  0.911  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  0.880  0.467  0.250  1.0
  S  S9  1  0.620  0.967  0.250  1.0
  S  S10  1  0.120  0.533  0.750  1.0
  S  S11  1  0.380  0.033  0.750  1.0
  S  S12  1  0.683  0.690  0.939  1.0
  S  S13  1  0.817  0.190  0.561  1.0
  S  S14  1  0.317  0.310  0.439  1.0
  S  S15  1  0.183  0.810  0.061  1.0
  S  S16  1  0.317  0.310  0.061  1.0
  S  S17  1  0.183  0.810  0.439  1.0
  S  S18  1  0.683  0.690  0.561  1.0
  S  S19  1  0.817  0.190  0.939  1.0
[/CIF]
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The compound described by CaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(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 38-39°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Hf(1) atoms to form distorted corner-sharing SCa2Hf2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_CaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.560
_cell_length_b   7.018
_cell_length_c   9.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   441.893
_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
  Ca  Ca0  1  0.472  0.589  0.250  1.0
  Ca  Ca1  1  0.028  0.089  0.250  1.0
  Ca  Ca2  1  0.528  0.411  0.750  1.0
  Ca  Ca3  1  0.972  0.911  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  0.880  0.467  0.250  1.0
  S  S9  1  0.620  0.967  0.250  1.0
  S  S10  1  0.120  0.533  0.750  1.0
  S  S11  1  0.380  0.033  0.750  1.0
  S  S12  1  0.683  0.690  0.939  1.0
  S  S13  1  0.817  0.190  0.561  1.0
  S  S14  1  0.317  0.310  0.439  1.0
  S  S15  1  0.183  0.810  0.061  1.0
  S  S16  1  0.317  0.310  0.061  1.0
  S  S17  1  0.183  0.810  0.439  1.0
  S  S18  1  0.683  0.690  0.561  1.0
  S  S19  1  0.817  0.190  0.939  1.0
[/CIF]
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