The compound described by LiB3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent B(1), and three equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), one B(1), and four equivalent B(2) atoms. is represented by the CIF card [CIF]
data_LiB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.141
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   146.897
_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
  Li  Li0  1  0.500  0.179  0.679  1.0
  Li  Li1  1  0.500  0.821  0.321  1.0
  Li  Li2  1  0.500  0.321  0.179  1.0
  Li  Li3  1  0.500  0.679  0.821  1.0
  B  B4  1  0.706  0.500  0.500  1.0
  B  B5  1  0.706  0.000  0.000  1.0
  B  B6  1  0.294  0.500  0.500  1.0
  B  B7  1  0.294  0.000  0.000  1.0
  B  B8  1  0.000  0.665  0.632  1.0
  B  B9  1  0.000  0.335  0.368  1.0
  B  B10  1  0.000  0.835  0.132  1.0
  B  B11  1  0.000  0.165  0.868  1.0
  B  B12  1  0.000  0.632  0.335  1.0
  B  B13  1  0.000  0.368  0.665  1.0
  B  B14  1  0.000  0.132  0.165  1.0
  B  B15  1  0.000  0.868  0.835  1.0
[/CIF]
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The compound described by LiB3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent B(1), and three equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), one B(1), and four equivalent B(2) atoms. is represented by the CIF card [CIF]
data_LiB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.141
_cell_length_b   5.956
_cell_length_c   5.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   146.897
_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
  Li  Li0  1  0.500  0.179  0.679  1.0
  Li  Li1  1  0.500  0.821  0.321  1.0
  Li  Li2  1  0.500  0.321  0.179  1.0
  Li  Li3  1  0.500  0.679  0.821  1.0
  B  B4  1  0.706  0.500  0.500  1.0
  B  B5  1  0.706  0.000  0.000  1.0
  B  B6  1  0.294  0.500  0.500  1.0
  B  B7  1  0.294  0.000  0.000  1.0
  B  B8  1  0.000  0.665  0.632  1.0
  B  B9  1  0.000  0.335  0.368  1.0
  B  B10  1  0.000  0.835  0.132  1.0
  B  B11  1  0.000  0.165  0.868  1.0
  B  B12  1  0.000  0.632  0.335  1.0
  B  B13  1  0.000  0.368  0.665  1.0
  B  B14  1  0.000  0.132  0.165  1.0
  B  B15  1  0.000  0.868  0.835  1.0
[/CIF]
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