The structure described by BaHfS3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent S(1) 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 six equivalent S(1) 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 are 1°. S(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.012
_cell_length_c   5.012
_cell_angle_alpha   89.987
_cell_angle_beta   89.987
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   125.877
_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  0.009  0.009  0.009  1.0
  Hf  Hf1  1  0.510  0.510  0.510  1.0
  S  S2  1  0.011  0.513  0.513  1.0
  S  S3  1  0.513  0.513  0.011  1.0
  S  S4  1  0.513  0.011  0.513  1.0
[/CIF]
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The structure described by BaHfS3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent S(1) 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 six equivalent S(1) 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 are 1°. S(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_BaHfS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.012
_cell_length_c   5.012
_cell_angle_alpha   89.987
_cell_angle_beta   89.987
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   125.877
_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  0.009  0.009  0.009  1.0
  Hf  Hf1  1  0.510  0.510  0.510  1.0
  S  S2  1  0.011  0.513  0.513  1.0
  S  S3  1  0.513  0.513  0.011  1.0
  S  S4  1  0.513  0.011  0.513  1.0
[/CIF]
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