The material described by LuB4 crystallizes in the tetragonal P4/mbm space group. Lu(1) is bonded in a 18-coordinate geometry to four equivalent B(3), six equivalent B(2), and eight equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one B(3), and four equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one B(2), two equivalent B(1), and two equivalent B(3) atoms. In the third B site, B(2) is bonded in a distorted trigonal planar geometry to six equivalent Lu(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_LuB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   7.010
_cell_length_c   7.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.542
_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  0.000  0.319  0.819  1.0
  Lu  Lu1  1  0.000  0.819  0.681  1.0
  Lu  Lu2  1  0.000  0.681  0.181  1.0
  Lu  Lu3  1  0.000  0.181  0.319  1.0
  B  B4  1  0.500  0.823  0.962  1.0
  B  B5  1  0.500  0.413  0.087  1.0
  B  B6  1  0.500  0.538  0.677  1.0
  B  B7  1  0.500  0.913  0.413  1.0
  B  B8  1  0.500  0.323  0.538  1.0
  B  B9  1  0.500  0.087  0.587  1.0
  B  B10  1  0.500  0.677  0.462  1.0
  B  B11  1  0.500  0.038  0.823  1.0
  B  B12  1  0.202  0.000  0.000  1.0
  B  B13  1  0.202  0.500  0.500  1.0
  B  B14  1  0.798  0.000  0.000  1.0
  B  B15  1  0.500  0.962  0.177  1.0
  B  B16  1  0.500  0.177  0.038  1.0
  B  B17  1  0.500  0.587  0.913  1.0
  B  B18  1  0.798  0.500  0.500  1.0
  B  B19  1  0.500  0.462  0.323  1.0
[/CIF]
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The material described by LuB4 crystallizes in the tetragonal P4/mbm space group. Lu(1) is bonded in a 18-coordinate geometry to four equivalent B(3), six equivalent B(2), and eight equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one B(3), and four equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one B(2), two equivalent B(1), and two equivalent B(3) atoms. In the third B site, B(2) is bonded in a distorted trigonal planar geometry to six equivalent Lu(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_LuB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.958
_cell_length_b   7.010
_cell_length_c   7.010
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.542
_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  0.000  0.319  0.819  1.0
  Lu  Lu1  1  0.000  0.819  0.681  1.0
  Lu  Lu2  1  0.000  0.681  0.181  1.0
  Lu  Lu3  1  0.000  0.181  0.319  1.0
  B  B4  1  0.500  0.823  0.962  1.0
  B  B5  1  0.500  0.413  0.087  1.0
  B  B6  1  0.500  0.538  0.677  1.0
  B  B7  1  0.500  0.913  0.413  1.0
  B  B8  1  0.500  0.323  0.538  1.0
  B  B9  1  0.500  0.087  0.587  1.0
  B  B10  1  0.500  0.677  0.462  1.0
  B  B11  1  0.500  0.038  0.823  1.0
  B  B12  1  0.202  0.000  0.000  1.0
  B  B13  1  0.202  0.500  0.500  1.0
  B  B14  1  0.798  0.000  0.000  1.0
  B  B15  1  0.500  0.962  0.177  1.0
  B  B16  1  0.500  0.177  0.038  1.0
  B  B17  1  0.500  0.587  0.913  1.0
  B  B18  1  0.798  0.500  0.500  1.0
  B  B19  1  0.500  0.462  0.323  1.0
[/CIF]
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