The structure described by BaHgS2 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(2), two equivalent S(3), and four equivalent S(4) atoms to form a mixture of distorted edge, face, and corner-sharing BaS7 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded to one S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaS7 pentagonal bipyramids. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one S(1) and one S(3) atom. In the second Hg site, Hg(2) is bonded in a distorted trigonal planar geometry to two equivalent S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(2) and one Hg(1) atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids. In the second S site, S(2) is bonded in a see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Hg(2) atoms. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Hg(1) atom to form distorted SBa4Hg square pyramids that share corners with four equivalent S(4)Ba4Hg2 octahedra, corners with five equivalent S(1)Ba4Hg square pyramids, edges with two equivalent S(4)Ba4Hg2 octahedra, edges with two equivalent S(1)Ba4Hg square pyramids, and edges with two equivalent S(3)Ba4Hg square pyramids. The corner-sharing octahedral tilt angles range from 19-56°. In the fourth S site, S(4) is bonded to four equivalent Ba(1) and two equivalent Hg(2) atoms to form distorted SBa4Hg2 octahedra that share corners with four equivalent S(4)Ba4Hg2 octahedra, corners with four equivalent S(3)Ba4Hg square pyramids, edges with two equivalent S(4)Ba4Hg2 octahedra, edges with two equivalent S(3)Ba4Hg square pyramids, and faces with two equivalent S(4)Ba4Hg2 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the CIF card [CIF]
data_BaHgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.265
_cell_length_b   7.422
_cell_length_c   14.537
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.135
_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
  Ba  Ba0  1  0.000  0.004  0.101  1.0
  Ba  Ba1  1  0.000  0.682  0.391  1.0
  Ba  Ba2  1  0.000  0.504  0.899  1.0
  Ba  Ba3  1  0.000  0.182  0.609  1.0
  Hg  Hg4  1  0.500  0.665  0.647  1.0
  Hg  Hg5  1  0.500  0.165  0.353  1.0
  Hg  Hg6  1  0.500  0.999  0.858  1.0
  Hg  Hg7  1  0.500  0.499  0.142  1.0
  S  S8  1  0.500  0.389  0.468  1.0
  S  S9  1  0.500  0.889  0.532  1.0
  S  S10  1  0.000  0.890  0.778  1.0
  S  S11  1  0.000  0.390  0.222  1.0
  S  S12  1  0.500  0.400  0.737  1.0
  S  S13  1  0.500  0.727  0.017  1.0
  S  S14  1  0.500  0.227  0.983  1.0
  S  S15  1  0.500  0.900  0.263  1.0
[/CIF]
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The structure described by BaHgS2 crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one S(2), two equivalent S(3), and four equivalent S(4) atoms to form a mixture of distorted edge, face, and corner-sharing BaS7 pentagonal bipyramids. In the second Ba site, Ba(2) is bonded to one S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaS7 pentagonal bipyramids. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one S(1) and one S(3) atom. In the second Hg site, Hg(2) is bonded in a distorted trigonal planar geometry to two equivalent S(2) and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ba(2) and one Hg(1) atom to form a mixture of distorted edge and corner-sharing SBa4Hg square pyramids. In the second S site, S(2) is bonded in a see-saw-like geometry to one Ba(1), one Ba(2), and two equivalent Hg(2) atoms. In the third S site, S(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Hg(1) atom to form distorted SBa4Hg square pyramids that share corners with four equivalent S(4)Ba4Hg2 octahedra, corners with five equivalent S(1)Ba4Hg square pyramids, edges with two equivalent S(4)Ba4Hg2 octahedra, edges with two equivalent S(1)Ba4Hg square pyramids, and edges with two equivalent S(3)Ba4Hg square pyramids. The corner-sharing octahedral tilt angles range from 19-56°. In the fourth S site, S(4) is bonded to four equivalent Ba(1) and two equivalent Hg(2) atoms to form distorted SBa4Hg2 octahedra that share corners with four equivalent S(4)Ba4Hg2 octahedra, corners with four equivalent S(3)Ba4Hg square pyramids, edges with two equivalent S(4)Ba4Hg2 octahedra, edges with two equivalent S(3)Ba4Hg square pyramids, and faces with two equivalent S(4)Ba4Hg2 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the CIF card [CIF]
data_BaHgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.265
_cell_length_b   7.422
_cell_length_c   14.537
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.135
_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
  Ba  Ba0  1  0.000  0.004  0.101  1.0
  Ba  Ba1  1  0.000  0.682  0.391  1.0
  Ba  Ba2  1  0.000  0.504  0.899  1.0
  Ba  Ba3  1  0.000  0.182  0.609  1.0
  Hg  Hg4  1  0.500  0.665  0.647  1.0
  Hg  Hg5  1  0.500  0.165  0.353  1.0
  Hg  Hg6  1  0.500  0.999  0.858  1.0
  Hg  Hg7  1  0.500  0.499  0.142  1.0
  S  S8  1  0.500  0.389  0.468  1.0
  S  S9  1  0.500  0.889  0.532  1.0
  S  S10  1  0.000  0.890  0.778  1.0
  S  S11  1  0.000  0.390  0.222  1.0
  S  S12  1  0.500  0.400  0.737  1.0
  S  S13  1  0.500  0.727  0.017  1.0
  S  S14  1  0.500  0.227  0.983  1.0
  S  S15  1  0.500  0.900  0.263  1.0
[/CIF]
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