The material structure described by HfCrAgS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Hf(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form HfS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Hf(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Hf(1)S6 octahedra. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent Hf(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Hf(1), one Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to one Hf(1), two equivalent Cr(1), and one Ag(1) atom to form a mixture of distorted corner and edge-sharing SHfCr2Ag trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.403
_cell_length_b   7.403
_cell_length_c   7.403
_cell_angle_alpha   119.778
_cell_angle_beta   119.724
_cell_angle_gamma   90.432
_symmetry_Int_Tables_number   1
_cell_volume   287.921
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  Ag  Ag4  1  0.380  0.630  0.750  1.0
  Ag  Ag5  1  0.620  0.370  0.250  1.0
  S  S6  1  0.234  0.750  0.016  1.0
  S  S7  1  0.766  0.782  0.516  1.0
  S  S8  1  0.209  0.243  0.966  1.0
  S  S9  1  0.777  0.243  0.534  1.0
  S  S10  1  0.791  0.757  0.034  1.0
  S  S11  1  0.223  0.757  0.466  1.0
  S  S12  1  0.766  0.250  0.984  1.0
  S  S13  1  0.234  0.218  0.484  1.0
[/CIF]
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The material structure described by HfCrAgS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Hf(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form HfS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Hf(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Hf(1)S6 octahedra. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent Hf(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Hf(1), one Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to one Hf(1), two equivalent Cr(1), and one Ag(1) atom to form a mixture of distorted corner and edge-sharing SHfCr2Ag trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_HfCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.403
_cell_length_b   7.403
_cell_length_c   7.403
_cell_angle_alpha   119.778
_cell_angle_beta   119.724
_cell_angle_gamma   90.432
_symmetry_Int_Tables_number   1
_cell_volume   287.921
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.500  0.000  1.0
  Ag  Ag4  1  0.380  0.630  0.750  1.0
  Ag  Ag5  1  0.620  0.370  0.250  1.0
  S  S6  1  0.234  0.750  0.016  1.0
  S  S7  1  0.766  0.782  0.516  1.0
  S  S8  1  0.209  0.243  0.966  1.0
  S  S9  1  0.777  0.243  0.534  1.0
  S  S10  1  0.791  0.757  0.034  1.0
  S  S11  1  0.223  0.757  0.466  1.0
  S  S12  1  0.766  0.250  0.984  1.0
  S  S13  1  0.234  0.218  0.484  1.0
[/CIF]
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