The compound described by Cs2Hg2USe5 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded in a 5-coordinate geometry to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms. U(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing USe6 octahedra. Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one U(1), and two equivalent Hg(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent U(1), and one Hg(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_Cs2UHg2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.377
_cell_length_b   10.451
_cell_length_c   16.920
_cell_angle_alpha   65.434
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   703.895
_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  0.686  0.769  0.946  1.0
  Cs  Cs1  1  0.686  0.231  0.554  1.0
  Cs  Cs2  1  0.314  0.769  0.446  1.0
  Cs  Cs3  1  0.314  0.231  0.054  1.0
  U  U4  1  0.795  0.500  0.750  1.0
  U  U5  1  0.205  0.500  0.250  1.0
  Hg  Hg6  1  0.373  0.830  0.703  1.0
  Hg  Hg7  1  0.373  0.170  0.797  1.0
  Hg  Hg8  1  0.627  0.830  0.203  1.0
  Hg  Hg9  1  0.627  0.170  0.297  1.0
  Se  Se10  1  0.819  0.218  0.882  1.0
  Se  Se11  1  0.704  0.554  0.343  1.0
  Se  Se12  1  0.296  0.446  0.657  1.0
  Se  Se13  1  0.181  0.782  0.118  1.0
  Se  Se14  1  0.181  0.218  0.382  1.0
  Se  Se15  1  0.704  0.446  0.157  1.0
  Se  Se16  1  0.080  0.000  0.750  1.0
  Se  Se17  1  0.296  0.554  0.843  1.0
  Se  Se18  1  0.819  0.782  0.618  1.0
  Se  Se19  1  0.920  0.000  0.250  1.0
[/CIF]
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The compound described by Cs2Hg2USe5 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded in a 5-coordinate geometry to one Se(3), two equivalent Se(1), and three equivalent Se(2) atoms. U(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing USe6 octahedra. Hg(1) is bonded in a distorted rectangular see-saw-like geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one U(1), and two equivalent Hg(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent U(1), and one Hg(1) atom. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Hg(1) atoms. is represented by the CIF card [CIF]
data_Cs2UHg2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.377
_cell_length_b   10.451
_cell_length_c   16.920
_cell_angle_alpha   65.434
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   703.895
_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  0.686  0.769  0.946  1.0
  Cs  Cs1  1  0.686  0.231  0.554  1.0
  Cs  Cs2  1  0.314  0.769  0.446  1.0
  Cs  Cs3  1  0.314  0.231  0.054  1.0
  U  U4  1  0.795  0.500  0.750  1.0
  U  U5  1  0.205  0.500  0.250  1.0
  Hg  Hg6  1  0.373  0.830  0.703  1.0
  Hg  Hg7  1  0.373  0.170  0.797  1.0
  Hg  Hg8  1  0.627  0.830  0.203  1.0
  Hg  Hg9  1  0.627  0.170  0.297  1.0
  Se  Se10  1  0.819  0.218  0.882  1.0
  Se  Se11  1  0.704  0.554  0.343  1.0
  Se  Se12  1  0.296  0.446  0.657  1.0
  Se  Se13  1  0.181  0.782  0.118  1.0
  Se  Se14  1  0.181  0.218  0.382  1.0
  Se  Se15  1  0.704  0.446  0.157  1.0
  Se  Se16  1  0.080  0.000  0.750  1.0
  Se  Se17  1  0.296  0.554  0.843  1.0
  Se  Se18  1  0.819  0.782  0.618  1.0
  Se  Se19  1  0.920  0.000  0.250  1.0
[/CIF]
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