The crystal structure described by Hg3ZnSe3Br2 crystallizes in the triclinic P-1 space group. There are six inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted square co-planar geometry to two equivalent Se(2) and two equivalent Br(2) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent Se(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent Br(1) atoms. In the fourth Hg site, Hg(4) is bonded in a linear geometry to two equivalent Se(2) atoms. In the fifth Hg site, Hg(5) is bonded in a distorted square co-planar geometry to two equivalent Br(1) and two equivalent Br(2) atoms. In the sixth Hg site, Hg(6) is bonded in a linear geometry to two equivalent Se(3) atoms. Zn(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form edge-sharing ZnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(2) and two equivalent Zn(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(4), and one Zn(1) atom. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to one Hg(6) and one Zn(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in an L-shaped geometry to one Hg(3) and one Hg(5) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Hg(1) and one Hg(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnHg3Se3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   9.670
_cell_length_c   9.941
_cell_angle_alpha   108.742
_cell_angle_beta   107.217
_cell_angle_gamma   102.326
_symmetry_Int_Tables_number   1
_cell_volume   627.198
_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
  Zn  Zn0  1  0.412  0.316  0.361  1.0
  Zn  Zn1  1  0.588  0.684  0.639  1.0
  Hg  Hg2  1  0.000  0.000  0.500  1.0
  Hg  Hg3  1  0.000  0.500  0.500  1.0
  Hg  Hg4  1  0.000  0.500  0.000  1.0
  Hg  Hg5  1  0.500  0.000  0.500  1.0
  Hg  Hg6  1  0.500  0.500  0.000  1.0
  Hg  Hg7  1  0.500  0.000  0.000  1.0
  Se  Se8  1  0.273  0.535  0.406  1.0
  Se  Se9  1  0.212  0.054  0.352  1.0
  Se  Se10  1  0.349  0.205  0.085  1.0
  Se  Se11  1  0.727  0.465  0.594  1.0
  Se  Se12  1  0.788  0.946  0.648  1.0
  Se  Se13  1  0.651  0.795  0.915  1.0
  Br  Br14  1  0.297  0.729  0.108  1.0
  Br  Br15  1  0.703  0.271  0.892  1.0
  Br  Br16  1  0.183  0.358  0.754  1.0
  Br  Br17  1  0.817  0.642  0.246  1.0
[/CIF]
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The crystal structure described by Hg3ZnSe3Br2 crystallizes in the triclinic P-1 space group. There are six inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted square co-planar geometry to two equivalent Se(2) and two equivalent Br(2) atoms. In the second Hg site, Hg(2) is bonded in a linear geometry to two equivalent Se(1) atoms. In the third Hg site, Hg(3) is bonded in a linear geometry to two equivalent Br(1) atoms. In the fourth Hg site, Hg(4) is bonded in a linear geometry to two equivalent Se(2) atoms. In the fifth Hg site, Hg(5) is bonded in a distorted square co-planar geometry to two equivalent Br(1) and two equivalent Br(2) atoms. In the sixth Hg site, Hg(6) is bonded in a linear geometry to two equivalent Se(3) atoms. Zn(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form edge-sharing ZnSe4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(2) and two equivalent Zn(1) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one Hg(1), one Hg(4), and one Zn(1) atom. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to one Hg(6) and one Zn(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in an L-shaped geometry to one Hg(3) and one Hg(5) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Hg(1) and one Hg(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnHg3Se3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.673
_cell_length_b   9.670
_cell_length_c   9.941
_cell_angle_alpha   108.742
_cell_angle_beta   107.217
_cell_angle_gamma   102.326
_symmetry_Int_Tables_number   1
_cell_volume   627.198
_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
  Zn  Zn0  1  0.412  0.316  0.361  1.0
  Zn  Zn1  1  0.588  0.684  0.639  1.0
  Hg  Hg2  1  0.000  0.000  0.500  1.0
  Hg  Hg3  1  0.000  0.500  0.500  1.0
  Hg  Hg4  1  0.000  0.500  0.000  1.0
  Hg  Hg5  1  0.500  0.000  0.500  1.0
  Hg  Hg6  1  0.500  0.500  0.000  1.0
  Hg  Hg7  1  0.500  0.000  0.000  1.0
  Se  Se8  1  0.273  0.535  0.406  1.0
  Se  Se9  1  0.212  0.054  0.352  1.0
  Se  Se10  1  0.349  0.205  0.085  1.0
  Se  Se11  1  0.727  0.465  0.594  1.0
  Se  Se12  1  0.788  0.946  0.648  1.0
  Se  Se13  1  0.651  0.795  0.915  1.0
  Br  Br14  1  0.297  0.729  0.108  1.0
  Br  Br15  1  0.703  0.271  0.892  1.0
  Br  Br16  1  0.183  0.358  0.754  1.0
  Br  Br17  1  0.817  0.642  0.246  1.0
[/CIF]
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