The structure described by Li3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent B(1) atoms to form distorted LiLi4B4 tetrahedra that share corners with eight equivalent Li(2)Li8B4 cuboctahedra, corners with eight equivalent Li(1)Li4B4 tetrahedra, edges with four equivalent Li(2)Li8B4 cuboctahedra, edges with twelve equivalent Li(1)Li4B4 tetrahedra, and faces with six equivalent Li(1)Li4B4 tetrahedra. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent B(1) atoms to form LiLi8B4 cuboctahedra that share corners with four equivalent Li(2)Li8B4 cuboctahedra, corners with sixteen equivalent Li(1)Li4B4 tetrahedra, edges with eight equivalent Li(2)Li8B4 cuboctahedra, edges with eight equivalent Li(1)Li4B4 tetrahedra, and faces with four equivalent Li(2)Li8B4 cuboctahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Li(2) and eight equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Li3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.043
_cell_length_b   4.043
_cell_length_c   4.043
_cell_angle_alpha   121.919
_cell_angle_beta   121.919
_cell_angle_gamma   86.708
_symmetry_Int_Tables_number   1
_cell_volume   45.285
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Li3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent B(1) atoms to form distorted LiLi4B4 tetrahedra that share corners with eight equivalent Li(2)Li8B4 cuboctahedra, corners with eight equivalent Li(1)Li4B4 tetrahedra, edges with four equivalent Li(2)Li8B4 cuboctahedra, edges with twelve equivalent Li(1)Li4B4 tetrahedra, and faces with six equivalent Li(1)Li4B4 tetrahedra. In the second Li site, Li(2) is bonded to eight equivalent Li(1) and four equivalent B(1) atoms to form LiLi8B4 cuboctahedra that share corners with four equivalent Li(2)Li8B4 cuboctahedra, corners with sixteen equivalent Li(1)Li4B4 tetrahedra, edges with eight equivalent Li(2)Li8B4 cuboctahedra, edges with eight equivalent Li(1)Li4B4 tetrahedra, and faces with four equivalent Li(2)Li8B4 cuboctahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Li(2) and eight equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Li3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.043
_cell_length_b   4.043
_cell_length_c   4.043
_cell_angle_alpha   121.919
_cell_angle_beta   121.919
_cell_angle_gamma   86.708
_symmetry_Int_Tables_number   1
_cell_volume   45.285
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  B  B3  1  0.000  0.000  0.000  1.0
[/CIF]
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