The material structure described by CsNdHgSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Nd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NdSe6 octahedra that share corners with two equivalent Nd(1)Se6 octahedra, edges with two equivalent Nd(1)Se6 octahedra, and edges with four equivalent Hg(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Hg(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form HgSe4 tetrahedra that share corners with two equivalent Hg(1)Se4 tetrahedra and edges with four equivalent Nd(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Nd(1), and one Hg(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Nd(1), and two equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_CsNdHgSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.409
_cell_length_b   8.476
_cell_length_c   11.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.077
_symmetry_Int_Tables_number   1
_cell_volume   411.839
_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  0.256  0.513  0.250  1.0
  Cs  Cs1  1  0.744  0.487  0.750  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nd  Nd3  1  0.000  0.000  0.500  1.0
  Hg  Hg4  1  0.456  0.912  0.750  1.0
  Hg  Hg5  1  0.544  0.088  0.250  1.0
  Se  Se6  1  0.621  0.243  0.453  1.0
  Se  Se7  1  0.939  0.877  0.250  1.0
  Se  Se8  1  0.061  0.123  0.750  1.0
  Se  Se9  1  0.379  0.757  0.547  1.0
  Se  Se10  1  0.621  0.243  0.047  1.0
  Se  Se11  1  0.379  0.757  0.953  1.0
[/CIF]
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The material structure described by CsNdHgSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Nd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NdSe6 octahedra that share corners with two equivalent Nd(1)Se6 octahedra, edges with two equivalent Nd(1)Se6 octahedra, and edges with four equivalent Hg(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Hg(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form HgSe4 tetrahedra that share corners with two equivalent Hg(1)Se4 tetrahedra and edges with four equivalent Nd(1)Se6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Nd(1), and one Hg(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Nd(1), and two equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_CsNdHgSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.409
_cell_length_b   8.476
_cell_length_c   11.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.077
_symmetry_Int_Tables_number   1
_cell_volume   411.839
_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  0.256  0.513  0.250  1.0
  Cs  Cs1  1  0.744  0.487  0.750  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Nd  Nd3  1  0.000  0.000  0.500  1.0
  Hg  Hg4  1  0.456  0.912  0.750  1.0
  Hg  Hg5  1  0.544  0.088  0.250  1.0
  Se  Se6  1  0.621  0.243  0.453  1.0
  Se  Se7  1  0.939  0.877  0.250  1.0
  Se  Se8  1  0.061  0.123  0.750  1.0
  Se  Se9  1  0.379  0.757  0.547  1.0
  Se  Se10  1  0.621  0.243  0.047  1.0
  Se  Se11  1  0.379  0.757  0.953  1.0
[/CIF]
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