The material structure described by Nd3ZrSb5 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. Zr(1) is bonded to six equivalent Sb(1) atoms to form distorted face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Zr2 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_Nd3ZrSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.610
_cell_length_b   9.610
_cell_length_c   6.252
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   500.077
_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  0.619  1.000  0.250  1.0
  Nd  Nd1  1  0.381  0.000  0.750  1.0
  Nd  Nd2  1  0.000  0.619  0.250  1.0
  Nd  Nd3  1  1.000  0.381  0.750  1.0
  Nd  Nd4  1  0.381  0.381  0.250  1.0
  Nd  Nd5  1  0.619  0.619  0.750  1.0
  Zr  Zr6  1  1.000  1.000  0.000  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  Sb  Sb8  1  0.262  1.000  0.250  1.0
  Sb  Sb9  1  0.738  0.000  0.750  1.0
  Sb  Sb10  1  1.000  0.262  0.250  1.0
  Sb  Sb11  1  0.000  0.738  0.750  1.0
  Sb  Sb12  1  0.738  0.738  0.250  1.0
  Sb  Sb13  1  0.262  0.262  0.750  1.0
  Sb  Sb14  1  0.333  0.667  1.000  1.0
  Sb  Sb15  1  0.667  0.333  0.000  1.0
  Sb  Sb16  1  0.667  0.333  0.500  1.0
  Sb  Sb17  1  0.333  0.667  0.500  1.0
[/CIF]
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The material structure described by Nd3ZrSb5 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. Zr(1) is bonded to six equivalent Sb(1) atoms to form distorted face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Zr2 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_Nd3ZrSb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.610
_cell_length_b   9.610
_cell_length_c   6.252
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   500.077
_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  0.619  1.000  0.250  1.0
  Nd  Nd1  1  0.381  0.000  0.750  1.0
  Nd  Nd2  1  0.000  0.619  0.250  1.0
  Nd  Nd3  1  1.000  0.381  0.750  1.0
  Nd  Nd4  1  0.381  0.381  0.250  1.0
  Nd  Nd5  1  0.619  0.619  0.750  1.0
  Zr  Zr6  1  1.000  1.000  0.000  1.0
  Zr  Zr7  1  0.000  0.000  0.500  1.0
  Sb  Sb8  1  0.262  1.000  0.250  1.0
  Sb  Sb9  1  0.738  0.000  0.750  1.0
  Sb  Sb10  1  1.000  0.262  0.250  1.0
  Sb  Sb11  1  0.000  0.738  0.750  1.0
  Sb  Sb12  1  0.738  0.738  0.250  1.0
  Sb  Sb13  1  0.262  0.262  0.750  1.0
  Sb  Sb14  1  0.333  0.667  1.000  1.0
  Sb  Sb15  1  0.667  0.333  0.000  1.0
  Sb  Sb16  1  0.667  0.333  0.500  1.0
  Sb  Sb17  1  0.333  0.667  0.500  1.0
[/CIF]
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