The compound described by Ba6Hf5S16 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(3) and five equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded to four equivalent S(3), four equivalent S(4), and four equivalent S(5) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ba(2)S12 cuboctahedra, corners with four equivalent Ba(3)S12 cuboctahedra,  a faceface with one Ba(3)S12 cuboctahedra, faces with four equivalent Ba(2)S12 cuboctahedra, faces with four equivalent Hf(1)S6 octahedra, and faces with four equivalent Hf(3)S6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent S(2), four equivalent S(4), and four equivalent S(6) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ba(2)S12 cuboctahedra, corners with eight equivalent Ba(3)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with five equivalent Ba(3)S12 cuboctahedra, faces with four equivalent Hf(1)S6 octahedra, and faces with four equivalent Hf(2)S6 octahedra. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one S(2), one S(5), and four equivalent S(4) atoms to form HfS6 octahedra that share  a cornercorner with one Hf(2)S6 octahedra,  a cornercorner with one Hf(3)S6 octahedra, corners with four equivalent Hf(1)S6 octahedra, faces with four equivalent Ba(2)S12 cuboctahedra, and faces with four equivalent Ba(3)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Hf site, Hf(2) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form HfS6 octahedra that share corners with two equivalent Hf(1)S6 octahedra, corners with four equivalent Hf(2)S6 octahedra, and faces with eight equivalent Ba(3)S12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Hf site, Hf(3) is bonded to one S(1), one S(5), and four equivalent S(3) atoms to form HfS6 octahedra that share  a cornercorner with one Hf(1)S6 octahedra, corners with four equivalent Hf(3)S6 octahedra, and faces with four equivalent Ba(2)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six inequivalent S sites. In the first S site, S(6) is bonded in a distorted linear geometry to four equivalent Ba(3) and two equivalent Hf(2) atoms. In the second S site, S(1) is bonded to five equivalent Ba(1) and one Hf(3) atom to form distorted SBa5Hf octahedra that share corners with four equivalent S(1)Ba5Hf octahedra, corners with twelve equivalent S(3)Ba4Hf2 octahedra, edges with eight equivalent S(1)Ba5Hf octahedra, and faces with four equivalent S(3)Ba4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 14-52°. In the third S site, S(2) is bonded in a distorted linear geometry to four equivalent Ba(3), one Hf(1), and one Hf(2) atom. In the fourth S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Hf(3) atoms to form distorted SBa4Hf2 octahedra that share corners with two equivalent S(3)Ba4Hf2 octahedra, corners with six equivalent S(1)Ba5Hf octahedra, edges with two equivalent S(3)Ba4Hf2 octahedra, faces with two equivalent S(1)Ba5Hf octahedra, and faces with four equivalent S(3)Ba4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the fifth S site, S(4) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent Hf(1) atoms. In the sixth S site, S(5) is bonded in a distorted linear geometry to four equivalent Ba(2), one Hf(1), and one Hf(3) atom. is represented by the CIF card [CIF]
data_Ba6Hf5S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   28.108
_cell_length_b   28.108
_cell_length_c   28.108
_cell_angle_alpha   169.784
_cell_angle_beta   169.784
_cell_angle_gamma   14.467
_symmetry_Int_Tables_number   1
_cell_volume   698.565
_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  0.718  0.718  0.000  1.0
  Ba  Ba1  1  0.367  0.367  0.000  1.0
  Ba  Ba2  1  0.545  0.545  0.000  1.0
  Ba  Ba3  1  0.633  0.633  0.000  1.0
  Ba  Ba4  1  0.455  0.455  0.000  1.0
  Ba  Ba5  1  0.282  0.282  0.000  1.0
  Hf  Hf6  1  0.910  0.910  0.000  1.0
  Hf  Hf7  1  0.000  0.000  0.000  1.0
  Hf  Hf8  1  0.819  0.819  0.000  1.0
  Hf  Hf9  1  0.181  0.181  0.000  1.0
  Hf  Hf10  1  0.090  0.090  0.000  1.0
  S  S11  1  0.774  0.774  0.000  1.0
  S  S12  1  0.955  0.955  0.000  1.0
  S  S13  1  0.179  0.679  0.500  1.0
  S  S14  1  0.910  0.410  0.500  1.0
  S  S15  1  0.410  0.910  0.500  1.0
  S  S16  1  0.821  0.321  0.500  1.0
  S  S17  1  0.679  0.179  0.500  1.0
  S  S18  1  0.321  0.821  0.500  1.0
  S  S19  1  0.090  0.590  0.500  1.0
  S  S20  1  0.135  0.135  0.000  1.0
  S  S21  1  0.865  0.865  0.000  1.0
  S  S22  1  0.226  0.226  0.000  1.0
  S  S23  1  0.590  0.090  0.500  1.0
  S  S24  1  0.500  0.000  0.500  1.0
  S  S25  1  0.045  0.045  0.000  1.0
  S  S26  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by Ba6Hf5S16 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent S(3) and five equivalent S(1) atoms. In the second Ba site, Ba(2) is bonded to four equivalent S(3), four equivalent S(4), and four equivalent S(5) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ba(2)S12 cuboctahedra, corners with four equivalent Ba(3)S12 cuboctahedra,  a faceface with one Ba(3)S12 cuboctahedra, faces with four equivalent Ba(2)S12 cuboctahedra, faces with four equivalent Hf(1)S6 octahedra, and faces with four equivalent Hf(3)S6 octahedra. In the third Ba site, Ba(3) is bonded to four equivalent S(2), four equivalent S(4), and four equivalent S(6) atoms to form BaS12 cuboctahedra that share corners with four equivalent Ba(2)S12 cuboctahedra, corners with eight equivalent Ba(3)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with five equivalent Ba(3)S12 cuboctahedra, faces with four equivalent Hf(1)S6 octahedra, and faces with four equivalent Hf(2)S6 octahedra. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to one S(2), one S(5), and four equivalent S(4) atoms to form HfS6 octahedra that share  a cornercorner with one Hf(2)S6 octahedra,  a cornercorner with one Hf(3)S6 octahedra, corners with four equivalent Hf(1)S6 octahedra, faces with four equivalent Ba(2)S12 cuboctahedra, and faces with four equivalent Ba(3)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Hf site, Hf(2) is bonded to two equivalent S(2) and four equivalent S(6) atoms to form HfS6 octahedra that share corners with two equivalent Hf(1)S6 octahedra, corners with four equivalent Hf(2)S6 octahedra, and faces with eight equivalent Ba(3)S12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Hf site, Hf(3) is bonded to one S(1), one S(5), and four equivalent S(3) atoms to form HfS6 octahedra that share  a cornercorner with one Hf(1)S6 octahedra, corners with four equivalent Hf(3)S6 octahedra, and faces with four equivalent Ba(2)S12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six inequivalent S sites. In the first S site, S(6) is bonded in a distorted linear geometry to four equivalent Ba(3) and two equivalent Hf(2) atoms. In the second S site, S(1) is bonded to five equivalent Ba(1) and one Hf(3) atom to form distorted SBa5Hf octahedra that share corners with four equivalent S(1)Ba5Hf octahedra, corners with twelve equivalent S(3)Ba4Hf2 octahedra, edges with eight equivalent S(1)Ba5Hf octahedra, and faces with four equivalent S(3)Ba4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 14-52°. In the third S site, S(2) is bonded in a distorted linear geometry to four equivalent Ba(3), one Hf(1), and one Hf(2) atom. In the fourth S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Hf(3) atoms to form distorted SBa4Hf2 octahedra that share corners with two equivalent S(3)Ba4Hf2 octahedra, corners with six equivalent S(1)Ba5Hf octahedra, edges with two equivalent S(3)Ba4Hf2 octahedra, faces with two equivalent S(1)Ba5Hf octahedra, and faces with four equivalent S(3)Ba4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 6-52°. In the fifth S site, S(4) is bonded in a distorted linear geometry to two equivalent Ba(2), two equivalent Ba(3), and two equivalent Hf(1) atoms. In the sixth S site, S(5) is bonded in a distorted linear geometry to four equivalent Ba(2), one Hf(1), and one Hf(3) atom. is represented by the CIF card [CIF]
data_Ba6Hf5S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   28.108
_cell_length_b   28.108
_cell_length_c   28.108
_cell_angle_alpha   169.784
_cell_angle_beta   169.784
_cell_angle_gamma   14.467
_symmetry_Int_Tables_number   1
_cell_volume   698.565
_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  0.718  0.718  0.000  1.0
  Ba  Ba1  1  0.367  0.367  0.000  1.0
  Ba  Ba2  1  0.545  0.545  0.000  1.0
  Ba  Ba3  1  0.633  0.633  0.000  1.0
  Ba  Ba4  1  0.455  0.455  0.000  1.0
  Ba  Ba5  1  0.282  0.282  0.000  1.0
  Hf  Hf6  1  0.910  0.910  0.000  1.0
  Hf  Hf7  1  0.000  0.000  0.000  1.0
  Hf  Hf8  1  0.819  0.819  0.000  1.0
  Hf  Hf9  1  0.181  0.181  0.000  1.0
  Hf  Hf10  1  0.090  0.090  0.000  1.0
  S  S11  1  0.774  0.774  0.000  1.0
  S  S12  1  0.955  0.955  0.000  1.0
  S  S13  1  0.179  0.679  0.500  1.0
  S  S14  1  0.910  0.410  0.500  1.0
  S  S15  1  0.410  0.910  0.500  1.0
  S  S16  1  0.821  0.321  0.500  1.0
  S  S17  1  0.679  0.179  0.500  1.0
  S  S18  1  0.321  0.821  0.500  1.0
  S  S19  1  0.090  0.590  0.500  1.0
  S  S20  1  0.135  0.135  0.000  1.0
  S  S21  1  0.865  0.865  0.000  1.0
  S  S22  1  0.226  0.226  0.000  1.0
  S  S23  1  0.590  0.090  0.500  1.0
  S  S24  1  0.500  0.000  0.500  1.0
  S  S25  1  0.045  0.045  0.000  1.0
  S  S26  1  0.000  0.500  0.500  1.0
[/CIF]
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