The crystal structure described by ZrHg3(SeBr3)2 crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ZrBr6 octahedra that share corners with four equivalent Hg(2)Se2Br4 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to two equivalent Se(1) atoms. In the second Hg site, Hg(2) is bonded to two equivalent Se(1), two equivalent Br(1), and two equivalent Br(3) atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent Zr(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom. is represented by the CIF file [CIF]
data_ZrHg3(SeBr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.793
_cell_length_b   7.187
_cell_length_c   13.896
_cell_angle_alpha   88.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   777.858
_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
  Zr  Zr0  1  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Hg  Hg2  1  0.200  0.007  0.239  1.0
  Hg  Hg3  1  0.800  0.993  0.761  1.0
  Hg  Hg4  1  0.300  0.007  0.739  1.0
  Hg  Hg5  1  0.700  0.993  0.261  1.0
  Hg  Hg6  1  0.500  0.000  0.000  1.0
  Hg  Hg7  1  0.000  0.000  0.500  1.0
  Se  Se8  1  0.542  0.162  0.832  1.0
  Se  Se9  1  0.958  0.162  0.332  1.0
  Se  Se10  1  0.458  0.838  0.168  1.0
  Se  Se11  1  0.042  0.838  0.668  1.0
  Br  Br12  1  0.202  0.369  0.564  1.0
  Br  Br13  1  0.050  0.356  0.829  1.0
  Br  Br14  1  0.450  0.356  0.329  1.0
  Br  Br15  1  0.702  0.631  0.936  1.0
  Br  Br16  1  0.298  0.369  0.064  1.0
  Br  Br17  1  0.147  0.818  0.939  1.0
  Br  Br18  1  0.550  0.644  0.671  1.0
  Br  Br19  1  0.853  0.182  0.061  1.0
  Br  Br20  1  0.798  0.631  0.436  1.0
  Br  Br21  1  0.647  0.182  0.561  1.0
  Br  Br22  1  0.950  0.644  0.171  1.0
  Br  Br23  1  0.353  0.818  0.439  1.0
[/CIF]
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The crystal structure described by ZrHg3(SeBr3)2 crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ZrBr6 octahedra that share corners with four equivalent Hg(2)Se2Br4 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to two equivalent Se(1) atoms. In the second Hg site, Hg(2) is bonded to two equivalent Se(1), two equivalent Br(1), and two equivalent Br(3) atoms to form distorted HgSe2Br4 octahedra that share corners with four equivalent Zr(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. Se(1) is bonded in a trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Zr(1) and one Hg(2) atom. is represented by the CIF file [CIF]
data_ZrHg3(SeBr3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.793
_cell_length_b   7.187
_cell_length_c   13.896
_cell_angle_alpha   88.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   777.858
_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
  Zr  Zr0  1  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Hg  Hg2  1  0.200  0.007  0.239  1.0
  Hg  Hg3  1  0.800  0.993  0.761  1.0
  Hg  Hg4  1  0.300  0.007  0.739  1.0
  Hg  Hg5  1  0.700  0.993  0.261  1.0
  Hg  Hg6  1  0.500  0.000  0.000  1.0
  Hg  Hg7  1  0.000  0.000  0.500  1.0
  Se  Se8  1  0.542  0.162  0.832  1.0
  Se  Se9  1  0.958  0.162  0.332  1.0
  Se  Se10  1  0.458  0.838  0.168  1.0
  Se  Se11  1  0.042  0.838  0.668  1.0
  Br  Br12  1  0.202  0.369  0.564  1.0
  Br  Br13  1  0.050  0.356  0.829  1.0
  Br  Br14  1  0.450  0.356  0.329  1.0
  Br  Br15  1  0.702  0.631  0.936  1.0
  Br  Br16  1  0.298  0.369  0.064  1.0
  Br  Br17  1  0.147  0.818  0.939  1.0
  Br  Br18  1  0.550  0.644  0.671  1.0
  Br  Br19  1  0.853  0.182  0.061  1.0
  Br  Br20  1  0.798  0.631  0.436  1.0
  Br  Br21  1  0.647  0.182  0.561  1.0
  Br  Br22  1  0.950  0.644  0.171  1.0
  Br  Br23  1  0.353  0.818  0.439  1.0
[/CIF]
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