The structure described by CsNd5Se8 crystallizes in the tetragonal I-4 space group. Cs(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing SeCsNd5 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second Se site, Se(2) is bonded to one Cs(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing SeCsNd5 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNd5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.926
_cell_length_b   7.926
_cell_length_c   7.926
_cell_angle_alpha   109.087
_cell_angle_beta   109.087
_cell_angle_gamma   110.243
_symmetry_Int_Tables_number   1
_cell_volume   383.284
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.117  0.503  0.877  1.0
  Nd  Nd2  1  0.760  0.883  0.386  1.0
  Nd  Nd3  1  0.626  0.240  0.123  1.0
  Nd  Nd4  1  0.497  0.374  0.614  1.0
  Nd  Nd5  1  0.250  0.750  0.500  1.0
  Se  Se6  1  0.397  0.970  0.259  1.0
  Se  Se7  1  0.388  0.502  0.258  1.0
  Se  Se8  1  0.861  0.603  0.572  1.0
  Se  Se9  1  0.030  0.289  0.428  1.0
  Se  Se10  1  0.244  0.130  0.742  1.0
  Se  Se11  1  0.498  0.756  0.886  1.0
  Se  Se12  1  0.870  0.612  0.114  1.0
  Se  Se13  1  0.711  0.139  0.741  1.0
[/CIF]
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The structure described by CsNd5Se8 crystallizes in the tetragonal I-4 space group. Cs(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing SeCsNd5 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. In the second Se site, Se(2) is bonded to one Cs(1), one Nd(2), and four equivalent Nd(1) atoms to form a mixture of distorted corner, face, and edge-sharing SeCsNd5 octahedra. The corner-sharing octahedral tilt angles range from 14-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNd5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.926
_cell_length_b   7.926
_cell_length_c   7.926
_cell_angle_alpha   109.087
_cell_angle_beta   109.087
_cell_angle_gamma   110.243
_symmetry_Int_Tables_number   1
_cell_volume   383.284
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.117  0.503  0.877  1.0
  Nd  Nd2  1  0.760  0.883  0.386  1.0
  Nd  Nd3  1  0.626  0.240  0.123  1.0
  Nd  Nd4  1  0.497  0.374  0.614  1.0
  Nd  Nd5  1  0.250  0.750  0.500  1.0
  Se  Se6  1  0.397  0.970  0.259  1.0
  Se  Se7  1  0.388  0.502  0.258  1.0
  Se  Se8  1  0.861  0.603  0.572  1.0
  Se  Se9  1  0.030  0.289  0.428  1.0
  Se  Se10  1  0.244  0.130  0.742  1.0
  Se  Se11  1  0.498  0.756  0.886  1.0
  Se  Se12  1  0.870  0.612  0.114  1.0
  Se  Se13  1  0.711  0.139  0.741  1.0
[/CIF]
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