The compound described by Ni(WB)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), two equivalent B(2), and four equivalent B(1) atoms. In the second W site, W(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), three equivalent B(2), and four equivalent B(1) atoms. Ni(1) is bonded to two equivalent W(2), six equivalent W(1), and four equivalent B(1) atoms to form a mixture of distorted corner, face, and edge-sharing NiB4W8 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent W(2), four equivalent W(1), two equivalent Ni(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent W(2), four equivalent W(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ni(BW)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.497
_cell_length_b   4.497
_cell_length_c   10.738
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.406
_symmetry_Int_Tables_number   1
_cell_volume   144.128
_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
  Ni  Ni0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  B  B2  1  0.088  0.912  0.396  1.0
  B  B3  1  0.912  0.088  0.604  1.0
  B  B4  1  0.088  0.912  0.104  1.0
  B  B5  1  0.912  0.088  0.896  1.0
  B  B6  1  0.209  0.791  0.250  1.0
  B  B7  1  0.791  0.209  0.750  1.0
  W  W8  1  0.788  0.212  0.392  1.0
  W  W9  1  0.212  0.788  0.608  1.0
  W  W10  1  0.788  0.212  0.108  1.0
  W  W11  1  0.212  0.788  0.892  1.0
  W  W12  1  0.502  0.498  0.250  1.0
  W  W13  1  0.498  0.502  0.750  1.0
[/CIF]
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The compound described by Ni(WB)3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), two equivalent B(2), and four equivalent B(1) atoms. In the second W site, W(2) is bonded in a 7-coordinate geometry to two equivalent Ni(1), three equivalent B(2), and four equivalent B(1) atoms. Ni(1) is bonded to two equivalent W(2), six equivalent W(1), and four equivalent B(1) atoms to form a mixture of distorted corner, face, and edge-sharing NiB4W8 cuboctahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent W(2), four equivalent W(1), two equivalent Ni(1), and one B(2) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent W(2), four equivalent W(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Ni(BW)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.497
_cell_length_b   4.497
_cell_length_c   10.738
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.406
_symmetry_Int_Tables_number   1
_cell_volume   144.128
_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
  Ni  Ni0  1  0.500  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  B  B2  1  0.088  0.912  0.396  1.0
  B  B3  1  0.912  0.088  0.604  1.0
  B  B4  1  0.088  0.912  0.104  1.0
  B  B5  1  0.912  0.088  0.896  1.0
  B  B6  1  0.209  0.791  0.250  1.0
  B  B7  1  0.791  0.209  0.750  1.0
  W  W8  1  0.788  0.212  0.392  1.0
  W  W9  1  0.212  0.788  0.608  1.0
  W  W10  1  0.788  0.212  0.108  1.0
  W  W11  1  0.212  0.788  0.892  1.0
  W  W12  1  0.502  0.498  0.250  1.0
  W  W13  1  0.498  0.502  0.750  1.0
[/CIF]
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