The compound described by Ag2HfS3 crystallizes in the orthorhombic Cmce space group. Hf(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form HfS6 octahedra that share corners with eight equivalent Ag(2)S4 tetrahedra and edges with three equivalent Hf(1)S6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. In the second Ag site, Ag(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted AgS4 tetrahedra that share corners with eight equivalent Hf(1)S6 octahedra and corners with two equivalent Ag(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Hf(1) and two equivalent Ag(2) atoms to form a mixture of distorted corner and edge-sharing SHf2Ag2 tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), one Ag(2), and two equivalent Ag(1) atoms. is represented by the CIF card [CIF]
data_HfAg2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.691
_cell_length_b   6.691
_cell_length_c   12.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.869
_symmetry_Int_Tables_number   1
_cell_volume   495.889
_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
  Hf  Hf0  1  0.338  0.662  0.500  1.0
  Hf  Hf1  1  0.162  0.838  0.000  1.0
  Hf  Hf2  1  0.662  0.338  0.500  1.0
  Hf  Hf3  1  0.838  0.162  0.000  1.0
  Ag  Ag4  1  0.852  0.352  0.750  1.0
  Ag  Ag5  1  0.475  0.475  0.180  1.0
  Ag  Ag6  1  0.525  0.525  0.820  1.0
  Ag  Ag7  1  0.975  0.975  0.320  1.0
  Ag  Ag8  1  0.148  0.648  0.250  1.0
  Ag  Ag9  1  0.352  0.852  0.750  1.0
  Ag  Ag10  1  0.648  0.148  0.250  1.0
  Ag  Ag11  1  0.025  0.025  0.680  1.0
  S  S12  1  0.611  0.611  0.376  1.0
  S  S13  1  0.889  0.889  0.876  1.0
  S  S14  1  0.111  0.111  0.124  1.0
  S  S15  1  0.389  0.389  0.624  1.0
  S  S16  1  0.498  0.846  0.103  1.0
  S  S17  1  0.002  0.654  0.603  1.0
  S  S18  1  0.346  0.998  0.397  1.0
  S  S19  1  0.154  0.502  0.897  1.0
  S  S20  1  0.502  0.154  0.897  1.0
  S  S21  1  0.846  0.498  0.103  1.0
  S  S22  1  0.654  0.002  0.603  1.0
  S  S23  1  0.998  0.346  0.397  1.0
[/CIF]
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The compound described by Ag2HfS3 crystallizes in the orthorhombic Cmce space group. Hf(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form HfS6 octahedra that share corners with eight equivalent Ag(2)S4 tetrahedra and edges with three equivalent Hf(1)S6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. In the second Ag site, Ag(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted AgS4 tetrahedra that share corners with eight equivalent Hf(1)S6 octahedra and corners with two equivalent Ag(2)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Hf(1) and two equivalent Ag(2) atoms to form a mixture of distorted corner and edge-sharing SHf2Ag2 tetrahedra. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent Hf(1), one Ag(2), and two equivalent Ag(1) atoms. is represented by the CIF card [CIF]
data_HfAg2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.691
_cell_length_b   6.691
_cell_length_c   12.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.869
_symmetry_Int_Tables_number   1
_cell_volume   495.889
_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
  Hf  Hf0  1  0.338  0.662  0.500  1.0
  Hf  Hf1  1  0.162  0.838  0.000  1.0
  Hf  Hf2  1  0.662  0.338  0.500  1.0
  Hf  Hf3  1  0.838  0.162  0.000  1.0
  Ag  Ag4  1  0.852  0.352  0.750  1.0
  Ag  Ag5  1  0.475  0.475  0.180  1.0
  Ag  Ag6  1  0.525  0.525  0.820  1.0
  Ag  Ag7  1  0.975  0.975  0.320  1.0
  Ag  Ag8  1  0.148  0.648  0.250  1.0
  Ag  Ag9  1  0.352  0.852  0.750  1.0
  Ag  Ag10  1  0.648  0.148  0.250  1.0
  Ag  Ag11  1  0.025  0.025  0.680  1.0
  S  S12  1  0.611  0.611  0.376  1.0
  S  S13  1  0.889  0.889  0.876  1.0
  S  S14  1  0.111  0.111  0.124  1.0
  S  S15  1  0.389  0.389  0.624  1.0
  S  S16  1  0.498  0.846  0.103  1.0
  S  S17  1  0.002  0.654  0.603  1.0
  S  S18  1  0.346  0.998  0.397  1.0
  S  S19  1  0.154  0.502  0.897  1.0
  S  S20  1  0.502  0.154  0.897  1.0
  S  S21  1  0.846  0.498  0.103  1.0
  S  S22  1  0.654  0.002  0.603  1.0
  S  S23  1  0.998  0.346  0.397  1.0
[/CIF]
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