The compound described by NbNiB2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent B(1), and five equivalent B(2) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1), two equivalent B(2), and three equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), three equivalent Ni(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to five equivalent Nb(1), two equivalent Ni(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_NbNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.129
_cell_length_b   6.049
_cell_length_c   8.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.401
_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
  Nb  Nb0  1  0.750  0.368  0.633  1.0
  Nb  Nb1  1  0.750  0.868  0.867  1.0
  Nb  Nb2  1  0.250  0.632  0.367  1.0
  Nb  Nb3  1  0.250  0.132  0.133  1.0
  Ni  Ni4  1  0.750  0.501  0.115  1.0
  Ni  Ni5  1  0.750  0.001  0.385  1.0
  Ni  Ni6  1  0.250  0.499  0.885  1.0
  Ni  Ni7  1  0.250  0.999  0.615  1.0
  B  B8  1  0.750  0.259  0.923  1.0
  B  B9  1  0.750  0.759  0.577  1.0
  B  B10  1  0.250  0.741  0.077  1.0
  B  B11  1  0.250  0.241  0.423  1.0
  B  B12  1  0.750  0.329  0.333  1.0
  B  B13  1  0.750  0.829  0.167  1.0
  B  B14  1  0.250  0.671  0.667  1.0
  B  B15  1  0.250  0.171  0.833  1.0
[/CIF]
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The compound described by NbNiB2 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded in a 13-coordinate geometry to four equivalent Ni(1), four equivalent B(1), and five equivalent B(2) atoms. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Nb(1), two equivalent B(2), and three equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), three equivalent Ni(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to five equivalent Nb(1), two equivalent Ni(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_NbNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.129
_cell_length_b   6.049
_cell_length_c   8.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.401
_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
  Nb  Nb0  1  0.750  0.368  0.633  1.0
  Nb  Nb1  1  0.750  0.868  0.867  1.0
  Nb  Nb2  1  0.250  0.632  0.367  1.0
  Nb  Nb3  1  0.250  0.132  0.133  1.0
  Ni  Ni4  1  0.750  0.501  0.115  1.0
  Ni  Ni5  1  0.750  0.001  0.385  1.0
  Ni  Ni6  1  0.250  0.499  0.885  1.0
  Ni  Ni7  1  0.250  0.999  0.615  1.0
  B  B8  1  0.750  0.259  0.923  1.0
  B  B9  1  0.750  0.759  0.577  1.0
  B  B10  1  0.250  0.741  0.077  1.0
  B  B11  1  0.250  0.241  0.423  1.0
  B  B12  1  0.750  0.329  0.333  1.0
  B  B13  1  0.750  0.829  0.167  1.0
  B  B14  1  0.250  0.671  0.667  1.0
  B  B15  1  0.250  0.171  0.833  1.0
[/CIF]
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