The structure described by Nd3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Nb(1) is bonded to six equivalent Sb(1) atoms to form distorted face-sharing NbSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SbNd5Nb2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Nd(1) and two equivalent Sb(2) atoms. is represented by the CIF card [CIF]
data_Nd3NbSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.470
_cell_length_b   9.470
_cell_length_c   6.261
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   486.321
_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  0.620  0.000  0.750  1.0
  Nd  Nd1  1  0.380  0.000  0.250  1.0
  Nd  Nd2  1  0.000  0.620  0.750  1.0
  Nd  Nd3  1  0.000  0.380  0.250  1.0
  Nd  Nd4  1  0.380  0.380  0.750  1.0
  Nd  Nd5  1  0.620  0.620  0.250  1.0
  Nb  Nb6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.000  0.000  0.000  1.0
  Sb  Sb8  1  0.261  0.000  0.750  1.0
  Sb  Sb9  1  0.739  0.000  0.250  1.0
  Sb  Sb10  1  0.000  0.261  0.750  1.0
  Sb  Sb11  1  0.000  0.739  0.250  1.0
  Sb  Sb12  1  0.739  0.739  0.750  1.0
  Sb  Sb13  1  0.261  0.261  0.250  1.0
  Sb  Sb14  1  0.333  0.667  0.500  1.0
  Sb  Sb15  1  0.667  0.333  0.500  1.0
  Sb  Sb16  1  0.667  0.333  0.000  1.0
  Sb  Sb17  1  0.333  0.667  0.000  1.0
[/CIF]
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The structure described by Nd3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Nb(1) is bonded to six equivalent Sb(1) atoms to form distorted face-sharing NbSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of distorted face, corner, and edge-sharing SbNd5Nb2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Nd(1) and two equivalent Sb(2) atoms. is represented by the CIF card [CIF]
data_Nd3NbSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.470
_cell_length_b   9.470
_cell_length_c   6.261
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   486.321
_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  0.620  0.000  0.750  1.0
  Nd  Nd1  1  0.380  0.000  0.250  1.0
  Nd  Nd2  1  0.000  0.620  0.750  1.0
  Nd  Nd3  1  0.000  0.380  0.250  1.0
  Nd  Nd4  1  0.380  0.380  0.750  1.0
  Nd  Nd5  1  0.620  0.620  0.250  1.0
  Nb  Nb6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.000  0.000  0.000  1.0
  Sb  Sb8  1  0.261  0.000  0.750  1.0
  Sb  Sb9  1  0.739  0.000  0.250  1.0
  Sb  Sb10  1  0.000  0.261  0.750  1.0
  Sb  Sb11  1  0.000  0.739  0.250  1.0
  Sb  Sb12  1  0.739  0.739  0.750  1.0
  Sb  Sb13  1  0.261  0.261  0.250  1.0
  Sb  Sb14  1  0.333  0.667  0.500  1.0
  Sb  Sb15  1  0.667  0.333  0.500  1.0
  Sb  Sb16  1  0.667  0.333  0.000  1.0
  Sb  Sb17  1  0.333  0.667  0.000  1.0
[/CIF]
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