The material structure described by Ba(NiB)2 crystallizes in the orthorhombic Pnnm space group. Ba(1) is bonded in a 16-coordinate geometry to three equivalent Ba(1), three equivalent Ni(2), five equivalent Ni(1), two equivalent B(1), and three equivalent B(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to five equivalent Ba(1) and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ni(2), one B(1), and one B(2) atom. In the second B site, B(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), two equivalent Ni(1), two equivalent Ni(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   8.330
_cell_length_c   11.379
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.013
_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
  Ba  Ba0  1  0.500  0.680  0.439  1.0
  Ba  Ba1  1  0.500  0.320  0.561  1.0
  Ba  Ba2  1  0.000  0.820  0.939  1.0
  Ba  Ba3  1  0.000  0.180  0.061  1.0
  Ni  Ni4  1  0.500  0.819  0.205  1.0
  Ni  Ni5  1  0.500  0.181  0.795  1.0
  Ni  Ni6  1  0.000  0.681  0.705  1.0
  Ni  Ni7  1  0.000  0.319  0.295  1.0
  Ni  Ni8  1  0.500  0.482  0.819  1.0
  Ni  Ni9  1  0.500  0.518  0.181  1.0
  Ni  Ni10  1  0.000  0.018  0.319  1.0
  Ni  Ni11  1  0.000  0.982  0.681  1.0
  B  B12  1  0.500  0.022  0.429  1.0
  B  B13  1  0.500  0.978  0.571  1.0
  B  B14  1  0.000  0.478  0.929  1.0
  B  B15  1  0.000  0.522  0.071  1.0
  B  B16  1  0.500  0.169  0.317  1.0
  B  B17  1  0.500  0.831  0.683  1.0
  B  B18  1  0.000  0.331  0.817  1.0
  B  B19  1  0.000  0.669  0.183  1.0
[/CIF]
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The material structure described by Ba(NiB)2 crystallizes in the orthorhombic Pnnm space group. Ba(1) is bonded in a 16-coordinate geometry to three equivalent Ba(1), three equivalent Ni(2), five equivalent Ni(1), two equivalent B(1), and three equivalent B(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to five equivalent Ba(1) and two equivalent B(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to three equivalent Ba(1), two equivalent B(1), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ni(2), one B(1), and one B(2) atom. In the second B site, B(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), two equivalent Ni(1), two equivalent Ni(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Ba(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   8.330
_cell_length_c   11.379
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.013
_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
  Ba  Ba0  1  0.500  0.680  0.439  1.0
  Ba  Ba1  1  0.500  0.320  0.561  1.0
  Ba  Ba2  1  0.000  0.820  0.939  1.0
  Ba  Ba3  1  0.000  0.180  0.061  1.0
  Ni  Ni4  1  0.500  0.819  0.205  1.0
  Ni  Ni5  1  0.500  0.181  0.795  1.0
  Ni  Ni6  1  0.000  0.681  0.705  1.0
  Ni  Ni7  1  0.000  0.319  0.295  1.0
  Ni  Ni8  1  0.500  0.482  0.819  1.0
  Ni  Ni9  1  0.500  0.518  0.181  1.0
  Ni  Ni10  1  0.000  0.018  0.319  1.0
  Ni  Ni11  1  0.000  0.982  0.681  1.0
  B  B12  1  0.500  0.022  0.429  1.0
  B  B13  1  0.500  0.978  0.571  1.0
  B  B14  1  0.000  0.478  0.929  1.0
  B  B15  1  0.000  0.522  0.071  1.0
  B  B16  1  0.500  0.169  0.317  1.0
  B  B17  1  0.500  0.831  0.683  1.0
  B  B18  1  0.000  0.331  0.817  1.0
  B  B19  1  0.000  0.669  0.183  1.0
[/CIF]
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