The material described by CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(1), one Br(5), two equivalent Br(3), three equivalent Br(2), and three equivalent Br(4) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one Br(3), one Br(4), and one Br(5) atom. In the second Hg site, Hg(2) is bonded to one Br(1), one Br(2), and three equivalent Br(5) atoms to form a mixture of distorted edge and corner-sharing HgBr5 trigonal bipyramids. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1) and one Hg(2) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Hg(2) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hg(1) atom. In the fourth Br site, Br(4) is bonded to three equivalent Cs(1) and one Hg(1) atom to form distorted BrCs3Hg tetrahedra that share corners with two equivalent Br(4)Cs3Hg tetrahedra, corners with four equivalent Br(5)CsHg4 trigonal bipyramids, and edges with two equivalent Br(4)Cs3Hg tetrahedra. In the fifth Br site, Br(5) is bonded to one Cs(1), one Hg(1), and three equivalent Hg(2) atoms to form distorted BrCsHg4 trigonal bipyramids that share corners with four equivalent Br(4)Cs3Hg tetrahedra, corners with two equivalent Br(5)CsHg4 trigonal bipyramids, and edges with two equivalent Br(5)CsHg4 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsHg2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   8.551
_cell_length_c   11.190
_cell_angle_alpha   106.058
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.351
_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
  Cs  Cs0  1  0.250  0.459  0.743  1.0
  Cs  Cs1  1  0.750  0.541  0.257  1.0
  Hg  Hg2  1  0.750  0.035  0.860  1.0
  Hg  Hg3  1  0.750  0.126  0.433  1.0
  Hg  Hg4  1  0.250  0.965  0.140  1.0
  Hg  Hg5  1  0.250  0.874  0.567  1.0
  Br  Br6  1  0.250  0.029  0.799  1.0
  Br  Br7  1  0.750  0.971  0.201  1.0
  Br  Br8  1  0.250  0.582  0.437  1.0
  Br  Br9  1  0.750  0.748  0.864  1.0
  Br  Br10  1  0.750  0.418  0.563  1.0
  Br  Br11  1  0.750  0.335  0.904  1.0
  Br  Br12  1  0.250  0.252  0.136  1.0
  Br  Br13  1  0.250  0.097  0.436  1.0
  Br  Br14  1  0.250  0.665  0.096  1.0
  Br  Br15  1  0.750  0.903  0.564  1.0
[/CIF]
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The material described by CsHg2Br5 crystallizes in the monoclinic P2_1/m space group. Cs(1) is bonded in a 10-coordinate geometry to one Br(1), one Br(5), two equivalent Br(3), three equivalent Br(2), and three equivalent Br(4) atoms. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one Br(3), one Br(4), and one Br(5) atom. In the second Hg site, Hg(2) is bonded to one Br(1), one Br(2), and three equivalent Br(5) atoms to form a mixture of distorted edge and corner-sharing HgBr5 trigonal bipyramids. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1) and one Hg(2) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to three equivalent Cs(1) and one Hg(2) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hg(1) atom. In the fourth Br site, Br(4) is bonded to three equivalent Cs(1) and one Hg(1) atom to form distorted BrCs3Hg tetrahedra that share corners with two equivalent Br(4)Cs3Hg tetrahedra, corners with four equivalent Br(5)CsHg4 trigonal bipyramids, and edges with two equivalent Br(4)Cs3Hg tetrahedra. In the fifth Br site, Br(5) is bonded to one Cs(1), one Hg(1), and three equivalent Hg(2) atoms to form distorted BrCsHg4 trigonal bipyramids that share corners with four equivalent Br(4)Cs3Hg tetrahedra, corners with two equivalent Br(5)CsHg4 trigonal bipyramids, and edges with two equivalent Br(5)CsHg4 trigonal bipyramids. is represented by the CIF card [CIF]
data_CsHg2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   8.551
_cell_length_c   11.190
_cell_angle_alpha   106.058
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.351
_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
  Cs  Cs0  1  0.250  0.459  0.743  1.0
  Cs  Cs1  1  0.750  0.541  0.257  1.0
  Hg  Hg2  1  0.750  0.035  0.860  1.0
  Hg  Hg3  1  0.750  0.126  0.433  1.0
  Hg  Hg4  1  0.250  0.965  0.140  1.0
  Hg  Hg5  1  0.250  0.874  0.567  1.0
  Br  Br6  1  0.250  0.029  0.799  1.0
  Br  Br7  1  0.750  0.971  0.201  1.0
  Br  Br8  1  0.250  0.582  0.437  1.0
  Br  Br9  1  0.750  0.748  0.864  1.0
  Br  Br10  1  0.750  0.418  0.563  1.0
  Br  Br11  1  0.750  0.335  0.904  1.0
  Br  Br12  1  0.250  0.252  0.136  1.0
  Br  Br13  1  0.250  0.097  0.436  1.0
  Br  Br14  1  0.250  0.665  0.096  1.0
  Br  Br15  1  0.750  0.903  0.564  1.0
[/CIF]
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