The crystal structure described by LuNiB4 crystallizes in the orthorhombic Pbam space group. Lu(1) is bonded in a 14-coordinate geometry to two equivalent B(4), four equivalent B(1), four equivalent B(2), and four equivalent B(3) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), and four equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(4), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Ni(1), one B(1), one B(2), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.341
_cell_length_b   5.838
_cell_length_c   11.313
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.655
_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
  Lu  Lu0  1  0.500  0.627  0.650  1.0
  Lu  Lu1  1  0.500  0.373  0.350  1.0
  Lu  Lu2  1  0.500  0.127  0.850  1.0
  Lu  Lu3  1  0.500  0.873  0.150  1.0
  Ni  Ni4  1  0.500  0.633  0.912  1.0
  Ni  Ni5  1  0.500  0.367  0.089  1.0
  Ni  Ni6  1  0.500  0.133  0.588  1.0
  Ni  Ni7  1  0.500  0.867  0.411  1.0
  B  B8  1  1.000  0.864  0.967  1.0
  B  B9  1  1.000  0.136  0.033  1.0
  B  B10  1  0.000  0.364  0.533  1.0
  B  B11  1  0.000  0.637  0.467  1.0
  B  B12  1  0.000  0.979  0.692  1.0
  B  B13  1  1.000  0.021  0.308  1.0
  B  B14  1  0.000  0.479  0.808  1.0
  B  B15  1  1.000  0.521  0.192  1.0
  B  B16  1  0.000  0.786  0.815  1.0
  B  B17  1  1.000  0.214  0.185  1.0
  B  B18  1  0.000  0.286  0.685  1.0
  B  B19  1  1.000  0.714  0.315  1.0
  B  B20  1  0.000  0.886  0.548  1.0
  B  B21  1  0.000  0.114  0.452  1.0
  B  B22  1  1.000  0.386  0.952  1.0
  B  B23  1  1.000  0.614  0.048  1.0
[/CIF]
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The crystal structure described by LuNiB4 crystallizes in the orthorhombic Pbam space group. Lu(1) is bonded in a 14-coordinate geometry to two equivalent B(4), four equivalent B(1), four equivalent B(2), and four equivalent B(3) atoms. Ni(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), and four equivalent B(4) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(4), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Ni(1), one B(1), one B(2), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.341
_cell_length_b   5.838
_cell_length_c   11.313
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.655
_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
  Lu  Lu0  1  0.500  0.627  0.650  1.0
  Lu  Lu1  1  0.500  0.373  0.350  1.0
  Lu  Lu2  1  0.500  0.127  0.850  1.0
  Lu  Lu3  1  0.500  0.873  0.150  1.0
  Ni  Ni4  1  0.500  0.633  0.912  1.0
  Ni  Ni5  1  0.500  0.367  0.089  1.0
  Ni  Ni6  1  0.500  0.133  0.588  1.0
  Ni  Ni7  1  0.500  0.867  0.411  1.0
  B  B8  1  1.000  0.864  0.967  1.0
  B  B9  1  1.000  0.136  0.033  1.0
  B  B10  1  0.000  0.364  0.533  1.0
  B  B11  1  0.000  0.637  0.467  1.0
  B  B12  1  0.000  0.979  0.692  1.0
  B  B13  1  1.000  0.021  0.308  1.0
  B  B14  1  0.000  0.479  0.808  1.0
  B  B15  1  1.000  0.521  0.192  1.0
  B  B16  1  0.000  0.786  0.815  1.0
  B  B17  1  1.000  0.214  0.185  1.0
  B  B18  1  0.000  0.286  0.685  1.0
  B  B19  1  1.000  0.714  0.315  1.0
  B  B20  1  0.000  0.886  0.548  1.0
  B  B21  1  0.000  0.114  0.452  1.0
  B  B22  1  1.000  0.386  0.952  1.0
  B  B23  1  1.000  0.614  0.048  1.0
[/CIF]
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