The material described by Nd2PbSe4 crystallizes in the tetragonal I-42d space group. Nd(1) is bonded to eight equivalent Se(1) atoms to form a mixture of distorted corner, edge, and face-sharing NdSe8 hexagonal bipyramids. Pb(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Se(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Nd2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.840
_cell_length_b   7.840
_cell_length_c   7.840
_cell_angle_alpha   109.418
_cell_angle_beta   109.418
_cell_angle_gamma   109.578
_symmetry_Int_Tables_number   1
_cell_volume   370.905
_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
  Nd  Nd0  1  0.994  0.375  0.119  1.0
  Nd  Nd1  1  0.256  0.875  0.881  1.0
  Nd  Nd2  1  0.625  0.744  0.619  1.0
  Nd  Nd3  1  0.125  0.006  0.381  1.0
  Pb  Pb4  1  0.750  0.250  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.000  1.0
  Se  Se6  1  0.518  0.115  0.748  1.0
  Se  Se7  1  0.885  0.633  0.403  1.0
  Se  Se8  1  0.365  0.268  0.248  1.0
  Se  Se9  1  0.230  0.482  0.597  1.0
  Se  Se10  1  0.883  0.635  0.903  1.0
  Se  Se11  1  0.367  0.770  0.252  1.0
  Se  Se12  1  0.732  0.980  0.097  1.0
  Se  Se13  1  0.020  0.117  0.752  1.0
[/CIF]
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The material described by Nd2PbSe4 crystallizes in the tetragonal I-42d space group. Nd(1) is bonded to eight equivalent Se(1) atoms to form a mixture of distorted corner, edge, and face-sharing NdSe8 hexagonal bipyramids. Pb(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Se(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Pb(1) atoms. is represented by the CIF file [CIF]
data_Nd2PbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.840
_cell_length_b   7.840
_cell_length_c   7.840
_cell_angle_alpha   109.418
_cell_angle_beta   109.418
_cell_angle_gamma   109.578
_symmetry_Int_Tables_number   1
_cell_volume   370.905
_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
  Nd  Nd0  1  0.994  0.375  0.119  1.0
  Nd  Nd1  1  0.256  0.875  0.881  1.0
  Nd  Nd2  1  0.625  0.744  0.619  1.0
  Nd  Nd3  1  0.125  0.006  0.381  1.0
  Pb  Pb4  1  0.750  0.250  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.000  1.0
  Se  Se6  1  0.518  0.115  0.748  1.0
  Se  Se7  1  0.885  0.633  0.403  1.0
  Se  Se8  1  0.365  0.268  0.248  1.0
  Se  Se9  1  0.230  0.482  0.597  1.0
  Se  Se10  1  0.883  0.635  0.903  1.0
  Se  Se11  1  0.367  0.770  0.252  1.0
  Se  Se12  1  0.732  0.980  0.097  1.0
  Se  Se13  1  0.020  0.117  0.752  1.0
[/CIF]
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