The material described by LiB11 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 9-coordinate geometry to three equivalent B(1) and six B(2,2) atoms. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. In the fourth B site, B(3) is bonded in a distorted hexagonal planar geometry to three B(2,2) and three B(5,5,5) atoms. In the fifth B site, B(4) is bonded in a 6-coordinate geometry to three B(2,2) and three B(5,5,5) atoms. In the sixth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the seventh B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the eighth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the ninth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. In the tenth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. is represented by the CIF file [CIF]
data_LiB11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.155
_cell_length_c   5.155
_cell_angle_alpha   55.806
_cell_angle_beta   55.806
_cell_angle_gamma   55.806
_symmetry_Int_Tables_number   1
_cell_volume   87.449
_cell_formula_units_Z   1
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  0.463  0.463  0.463  1.0
  B  B1  1  0.375  0.375  0.016  1.0
  B  B2  1  0.016  0.375  0.375  1.0
  B  B3  1  0.375  0.016  0.375  1.0
  B  B4  1  0.410  0.014  0.014  1.0
  B  B5  1  0.014  0.410  0.014  1.0
  B  B6  1  0.014  0.014  0.410  1.0
  B  B7  1  0.032  0.032  0.032  1.0
  B  B8  1  0.778  0.778  0.778  1.0
  B  B9  1  0.414  0.795  0.795  1.0
  B  B10  1  0.795  0.414  0.795  1.0
  B  B11  1  0.795  0.795  0.414  1.0
[/CIF]
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The material described by LiB11 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 9-coordinate geometry to three equivalent B(1) and six B(2,2) atoms. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. In the fourth B site, B(3) is bonded in a distorted hexagonal planar geometry to three B(2,2) and three B(5,5,5) atoms. In the fifth B site, B(4) is bonded in a 6-coordinate geometry to three B(2,2) and three B(5,5,5) atoms. In the sixth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the seventh B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the eighth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the ninth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. In the tenth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. is represented by the CIF file [CIF]
data_LiB11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.155
_cell_length_b   5.155
_cell_length_c   5.155
_cell_angle_alpha   55.806
_cell_angle_beta   55.806
_cell_angle_gamma   55.806
_symmetry_Int_Tables_number   1
_cell_volume   87.449
_cell_formula_units_Z   1
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  0.463  0.463  0.463  1.0
  B  B1  1  0.375  0.375  0.016  1.0
  B  B2  1  0.016  0.375  0.375  1.0
  B  B3  1  0.375  0.016  0.375  1.0
  B  B4  1  0.410  0.014  0.014  1.0
  B  B5  1  0.014  0.410  0.014  1.0
  B  B6  1  0.014  0.014  0.410  1.0
  B  B7  1  0.032  0.032  0.032  1.0
  B  B8  1  0.778  0.778  0.778  1.0
  B  B9  1  0.414  0.795  0.795  1.0
  B  B10  1  0.795  0.414  0.795  1.0
  B  B11  1  0.795  0.795  0.414  1.0
[/CIF]
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