The material described by HgBi2S4 crystallizes in the triclinic P-1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form BiS5 square pyramids that share corners with two equivalent Bi(2)S6 octahedra and edges with four equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 59°. In the second Bi site, Bi(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form BiS6 octahedra that share corners with two equivalent Bi(1)S5 square pyramids and edges with four equivalent Bi(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Hg(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted corner-sharing SHgBi3 tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to three equivalent Bi(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.072
_cell_length_b   7.517
_cell_length_c   12.599
_cell_angle_alpha   85.993
_cell_angle_beta   80.870
_cell_angle_gamma   74.305
_symmetry_Int_Tables_number   1
_cell_volume   366.415
_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
  Hg  Hg0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.347  0.437  0.863  1.0
  Bi  Bi3  1  0.775  0.079  0.369  1.0
  Bi  Bi4  1  0.653  0.563  0.137  1.0
  Bi  Bi5  1  0.225  0.921  0.631  1.0
  S  S6  1  0.002  0.832  0.167  1.0
  S  S7  1  0.693  0.677  0.936  1.0
  S  S8  1  0.154  0.357  0.331  1.0
  S  S9  1  0.307  0.323  0.064  1.0
  S  S10  1  0.998  0.168  0.833  1.0
  S  S11  1  0.370  0.830  0.427  1.0
  S  S12  1  0.846  0.643  0.669  1.0
  S  S13  1  0.630  0.170  0.573  1.0
[/CIF]
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The material described by HgBi2S4 crystallizes in the triclinic P-1 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to two equivalent S(1) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent S(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent S(1) and three equivalent S(2) atoms to form BiS5 square pyramids that share corners with two equivalent Bi(2)S6 octahedra and edges with four equivalent Bi(1)S5 square pyramids. The corner-sharing octahedral tilt angles are 59°. In the second Bi site, Bi(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(4) atoms to form BiS6 octahedra that share corners with two equivalent Bi(1)S5 square pyramids and edges with four equivalent Bi(2)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Hg(1), one Bi(2), and two equivalent Bi(1) atoms to form distorted corner-sharing SHgBi3 tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Hg(2) and two equivalent Bi(2) atoms. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to three equivalent Bi(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg(BiS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.072
_cell_length_b   7.517
_cell_length_c   12.599
_cell_angle_alpha   85.993
_cell_angle_beta   80.870
_cell_angle_gamma   74.305
_symmetry_Int_Tables_number   1
_cell_volume   366.415
_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
  Hg  Hg0  1  0.000  0.000  0.000  1.0
  Hg  Hg1  1  0.000  0.500  0.500  1.0
  Bi  Bi2  1  0.347  0.437  0.863  1.0
  Bi  Bi3  1  0.775  0.079  0.369  1.0
  Bi  Bi4  1  0.653  0.563  0.137  1.0
  Bi  Bi5  1  0.225  0.921  0.631  1.0
  S  S6  1  0.002  0.832  0.167  1.0
  S  S7  1  0.693  0.677  0.936  1.0
  S  S8  1  0.154  0.357  0.331  1.0
  S  S9  1  0.307  0.323  0.064  1.0
  S  S10  1  0.998  0.168  0.833  1.0
  S  S11  1  0.370  0.830  0.427  1.0
  S  S12  1  0.846  0.643  0.669  1.0
  S  S13  1  0.630  0.170  0.573  1.0
[/CIF]
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