The material structure described by NdNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Nd site, Nd(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(1), two equivalent B(1), and four equivalent B(2) atoms to form a mixture of distorted corner, edge, and face-sharing NiNd4Ni2B6 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.938
_cell_length_b   6.938
_cell_length_c   6.938
_cell_angle_alpha   112.812
_cell_angle_beta   112.812
_cell_angle_gamma   102.978
_symmetry_Int_Tables_number   1
_cell_volume   254.635
_cell_formula_units_Z   4
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  0.795  0.795  0.000  1.0
  Nd  Nd1  1  0.205  0.205  0.000  1.0
  Nd  Nd2  1  0.750  0.250  0.500  1.0
  Nd  Nd3  1  0.250  0.750  0.500  1.0
  Ni  Ni4  1  0.272  0.500  0.772  1.0
  Ni  Ni5  1  0.728  0.500  0.228  1.0
  Ni  Ni6  1  0.500  0.728  0.228  1.0
  Ni  Ni7  1  0.500  0.272  0.772  1.0
  B  B8  1  0.276  0.112  0.388  1.0
  B  B9  1  0.724  0.888  0.612  1.0
  B  B10  1  0.276  0.888  0.163  1.0
  B  B11  1  0.724  0.112  0.837  1.0
  B  B12  1  0.112  0.724  0.837  1.0
  B  B13  1  0.888  0.276  0.163  1.0
  B  B14  1  0.112  0.276  0.388  1.0
  B  B15  1  0.888  0.724  0.612  1.0
  B  B16  1  0.113  0.113  0.529  1.0
  B  B17  1  0.584  0.584  0.471  1.0
  B  B18  1  0.113  0.584  0.000  1.0
  B  B19  1  0.584  0.113  0.000  1.0
  B  B20  1  0.887  0.887  0.471  1.0
  B  B21  1  0.416  0.416  0.529  1.0
  B  B22  1  0.887  0.416  0.000  1.0
  B  B23  1  0.416  0.887  0.000  1.0
[/CIF]
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The material structure described by NdNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Nd site, Nd(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(1), two equivalent B(1), and four equivalent B(2) atoms to form a mixture of distorted corner, edge, and face-sharing NiNd4Ni2B6 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Ni(1), one B(2), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.938
_cell_length_b   6.938
_cell_length_c   6.938
_cell_angle_alpha   112.812
_cell_angle_beta   112.812
_cell_angle_gamma   102.978
_symmetry_Int_Tables_number   1
_cell_volume   254.635
_cell_formula_units_Z   4
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  0.795  0.795  0.000  1.0
  Nd  Nd1  1  0.205  0.205  0.000  1.0
  Nd  Nd2  1  0.750  0.250  0.500  1.0
  Nd  Nd3  1  0.250  0.750  0.500  1.0
  Ni  Ni4  1  0.272  0.500  0.772  1.0
  Ni  Ni5  1  0.728  0.500  0.228  1.0
  Ni  Ni6  1  0.500  0.728  0.228  1.0
  Ni  Ni7  1  0.500  0.272  0.772  1.0
  B  B8  1  0.276  0.112  0.388  1.0
  B  B9  1  0.724  0.888  0.612  1.0
  B  B10  1  0.276  0.888  0.163  1.0
  B  B11  1  0.724  0.112  0.837  1.0
  B  B12  1  0.112  0.724  0.837  1.0
  B  B13  1  0.888  0.276  0.163  1.0
  B  B14  1  0.112  0.276  0.388  1.0
  B  B15  1  0.888  0.724  0.612  1.0
  B  B16  1  0.113  0.113  0.529  1.0
  B  B17  1  0.584  0.584  0.471  1.0
  B  B18  1  0.113  0.584  0.000  1.0
  B  B19  1  0.584  0.113  0.000  1.0
  B  B20  1  0.887  0.887  0.471  1.0
  B  B21  1  0.416  0.416  0.529  1.0
  B  B22  1  0.887  0.416  0.000  1.0
  B  B23  1  0.416  0.887  0.000  1.0
[/CIF]
.