The material structure described by Nd5Co21B4 crystallizes in the hexagonal P6/mmm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to six equivalent Co(1) and twelve equivalent Co(4) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Co(2), six equivalent Co(3), and six equivalent Co(5) atoms. In the third Nd site, Nd(3) is bonded in a 18-coordinate geometry to six equivalent Co(3), six equivalent Co(4), and six equivalent B(1) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1) and six equivalent Co(4) atoms. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2), three equivalent Co(3), and three equivalent Co(5) atoms. In the third Co site, Co(3) is bonded in a distorted L-shaped geometry to two equivalent Nd(2), two equivalent Nd(3), two equivalent Co(2), and two equivalent B(1) atoms. In the fourth Co site, Co(4) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Nd(3), two equivalent Co(1), and two equivalent B(1) atoms. In the fifth Co site, Co(5) is bonded to four equivalent Nd(2), four equivalent Co(2), and four equivalent Co(5) atoms to form a mixture of edge, face, and corner-sharing CoNd4Co8 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(3), three equivalent Co(3), and three equivalent Co(4) atoms. is represented by the CIF card [CIF]
data_Nd5Co21B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   5.087
_cell_length_c   17.611
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   394.649
_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
  Nd  Nd0  1  0.000  0.000  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.108  1.0
  Nd  Nd2  1  0.000  0.000  0.892  1.0
  Nd  Nd3  1  0.000  0.000  0.305  1.0
  Nd  Nd4  1  0.000  0.000  0.695  1.0
  Co  Co5  1  0.667  0.333  0.500  1.0
  Co  Co6  1  0.333  0.667  0.500  1.0
  Co  Co7  1  0.667  0.333  0.111  1.0
  Co  Co8  1  0.333  0.667  0.111  1.0
  Co  Co9  1  0.333  0.667  0.889  1.0
  Co  Co10  1  0.667  0.333  0.889  1.0
  Co  Co11  1  0.500  0.000  0.223  1.0
  Co  Co12  1  0.500  0.500  0.223  1.0
  Co  Co13  1  0.000  0.500  0.223  1.0
  Co  Co14  1  0.500  0.000  0.777  1.0
  Co  Co15  1  0.500  0.500  0.777  1.0
  Co  Co16  1  0.000  0.500  0.777  1.0
  Co  Co17  1  0.500  0.000  0.388  1.0
  Co  Co18  1  0.500  0.500  0.388  1.0
  Co  Co19  1  0.000  0.500  0.388  1.0
  Co  Co20  1  0.500  0.000  0.612  1.0
  Co  Co21  1  0.500  0.500  0.612  1.0
  Co  Co22  1  0.000  0.500  0.612  1.0
  Co  Co23  1  0.500  0.000  0.000  1.0
  Co  Co24  1  0.500  0.500  0.000  1.0
  Co  Co25  1  0.000  0.500  0.000  1.0
  B  B26  1  0.667  0.333  0.305  1.0
  B  B27  1  0.333  0.667  0.305  1.0
  B  B28  1  0.333  0.667  0.695  1.0
  B  B29  1  0.667  0.333  0.695  1.0
[/CIF]
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The material structure described by Nd5Co21B4 crystallizes in the hexagonal P6/mmm space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 18-coordinate geometry to six equivalent Co(1) and twelve equivalent Co(4) atoms. In the second Nd site, Nd(2) is bonded in a 18-coordinate geometry to six equivalent Co(2), six equivalent Co(3), and six equivalent Co(5) atoms. In the third Nd site, Nd(3) is bonded in a 18-coordinate geometry to six equivalent Co(3), six equivalent Co(4), and six equivalent B(1) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1) and six equivalent Co(4) atoms. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2), three equivalent Co(3), and three equivalent Co(5) atoms. In the third Co site, Co(3) is bonded in a distorted L-shaped geometry to two equivalent Nd(2), two equivalent Nd(3), two equivalent Co(2), and two equivalent B(1) atoms. In the fourth Co site, Co(4) is bonded in a distorted L-shaped geometry to two equivalent Nd(1), two equivalent Nd(3), two equivalent Co(1), and two equivalent B(1) atoms. In the fifth Co site, Co(5) is bonded to four equivalent Nd(2), four equivalent Co(2), and four equivalent Co(5) atoms to form a mixture of edge, face, and corner-sharing CoNd4Co8 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to three equivalent Nd(3), three equivalent Co(3), and three equivalent Co(4) atoms. is represented by the CIF card [CIF]
data_Nd5Co21B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   5.087
_cell_length_c   17.611
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   394.649
_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
  Nd  Nd0  1  0.000  0.000  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.108  1.0
  Nd  Nd2  1  0.000  0.000  0.892  1.0
  Nd  Nd3  1  0.000  0.000  0.305  1.0
  Nd  Nd4  1  0.000  0.000  0.695  1.0
  Co  Co5  1  0.667  0.333  0.500  1.0
  Co  Co6  1  0.333  0.667  0.500  1.0
  Co  Co7  1  0.667  0.333  0.111  1.0
  Co  Co8  1  0.333  0.667  0.111  1.0
  Co  Co9  1  0.333  0.667  0.889  1.0
  Co  Co10  1  0.667  0.333  0.889  1.0
  Co  Co11  1  0.500  0.000  0.223  1.0
  Co  Co12  1  0.500  0.500  0.223  1.0
  Co  Co13  1  0.000  0.500  0.223  1.0
  Co  Co14  1  0.500  0.000  0.777  1.0
  Co  Co15  1  0.500  0.500  0.777  1.0
  Co  Co16  1  0.000  0.500  0.777  1.0
  Co  Co17  1  0.500  0.000  0.388  1.0
  Co  Co18  1  0.500  0.500  0.388  1.0
  Co  Co19  1  0.000  0.500  0.388  1.0
  Co  Co20  1  0.500  0.000  0.612  1.0
  Co  Co21  1  0.500  0.500  0.612  1.0
  Co  Co22  1  0.000  0.500  0.612  1.0
  Co  Co23  1  0.500  0.000  0.000  1.0
  Co  Co24  1  0.500  0.500  0.000  1.0
  Co  Co25  1  0.000  0.500  0.000  1.0
  B  B26  1  0.667  0.333  0.305  1.0
  B  B27  1  0.333  0.667  0.305  1.0
  B  B28  1  0.333  0.667  0.695  1.0
  B  B29  1  0.667  0.333  0.695  1.0
[/CIF]
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