The material described by HgCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Hg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Hg(1) is bonded to four equivalent S(1) atoms to form HgS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. S(1) is bonded to three equivalent Cr(1) and one Hg(1) atom to form a mixture of distorted corner and edge-sharing SCr3Hg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.284
_cell_length_b   7.284
_cell_length_c   7.284
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   273.221
_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
  Cr  Cr0  1  0.625  0.625  0.625  1.0
  Cr  Cr1  1  0.125  0.625  0.625  1.0
  Cr  Cr2  1  0.625  0.625  0.125  1.0
  Cr  Cr3  1  0.625  0.125  0.625  1.0
  Hg  Hg4  1  1.000  1.000  0.000  1.0
  Hg  Hg5  1  0.250  0.250  0.250  1.0
  S  S6  1  0.391  0.827  0.391  1.0
  S  S7  1  0.859  0.859  0.423  1.0
  S  S8  1  0.859  0.859  0.859  1.0
  S  S9  1  0.423  0.859  0.859  1.0
  S  S10  1  0.391  0.391  0.391  1.0
  S  S11  1  0.827  0.391  0.391  1.0
  S  S12  1  0.859  0.423  0.859  1.0
  S  S13  1  0.391  0.391  0.827  1.0
[/CIF]
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The material described by HgCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Hg(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Hg(1) is bonded to four equivalent S(1) atoms to form HgS4 tetrahedra that share corners with twelve equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles are 60°. S(1) is bonded to three equivalent Cr(1) and one Hg(1) atom to form a mixture of distorted corner and edge-sharing SCr3Hg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr2HgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.284
_cell_length_b   7.284
_cell_length_c   7.284
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   273.221
_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
  Cr  Cr0  1  0.625  0.625  0.625  1.0
  Cr  Cr1  1  0.125  0.625  0.625  1.0
  Cr  Cr2  1  0.625  0.625  0.125  1.0
  Cr  Cr3  1  0.625  0.125  0.625  1.0
  Hg  Hg4  1  1.000  1.000  0.000  1.0
  Hg  Hg5  1  0.250  0.250  0.250  1.0
  S  S6  1  0.391  0.827  0.391  1.0
  S  S7  1  0.859  0.859  0.423  1.0
  S  S8  1  0.859  0.859  0.859  1.0
  S  S9  1  0.423  0.859  0.859  1.0
  S  S10  1  0.391  0.391  0.391  1.0
  S  S11  1  0.827  0.391  0.391  1.0
  S  S12  1  0.859  0.423  0.859  1.0
  S  S13  1  0.391  0.391  0.827  1.0
[/CIF]
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