The material described by BaHfS3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms to form BaS12 cuboctahedra that share corners with twelve equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with eight equivalent Hf(1)S6 octahedra. Hf(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra and faces with eight equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the third S site, S(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.010
_cell_length_b   5.012
_cell_length_c   5.012
_cell_angle_alpha   89.996
_cell_angle_beta   90.044
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   125.843
_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
  Ba  Ba0  1  0.991  0.997  0.994  1.0
  Hf  Hf1  1  0.488  0.498  0.495  1.0
  S  S2  1  0.486  0.000  0.497  1.0
  S  S3  1  0.987  0.505  0.505  1.0
  S  S4  1  0.488  0.500  0.998  1.0
[/CIF]
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The material described by BaHfS3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded to four equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms to form BaS12 cuboctahedra that share corners with twelve equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with eight equivalent Hf(1)S6 octahedra. Hf(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form HfS6 octahedra that share corners with six equivalent Hf(1)S6 octahedra and faces with eight equivalent Ba(1)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the second S site, S(2) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. In the third S site, S(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.010
_cell_length_b   5.012
_cell_length_c   5.012
_cell_angle_alpha   89.996
_cell_angle_beta   90.044
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   125.843
_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
  Ba  Ba0  1  0.991  0.997  0.994  1.0
  Hf  Hf1  1  0.488  0.498  0.495  1.0
  S  S2  1  0.486  0.000  0.497  1.0
  S  S3  1  0.987  0.505  0.505  1.0
  S  S4  1  0.488  0.500  0.998  1.0
[/CIF]
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