The compound described by Li5B4 crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one B(2) and four equivalent B(1) atoms. In the second Li site, Li(2) is bonded in a single-bond geometry to one B(2) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent Li(3), four equivalent Li(1), and one B(2) atom to form a mixture of distorted edge, face, and corner-sharing BLi6B pentagonal bipyramids. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Li(2), three equivalent Li(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Li5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.797
_cell_length_b   4.797
_cell_length_c   4.797
_cell_angle_alpha   83.898
_cell_angle_beta   83.898
_cell_angle_gamma   83.898
_symmetry_Int_Tables_number   1
_cell_volume   108.625
_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  0.712  0.278  0.712  1.0
  Li  Li1  1  0.712  0.712  0.278  1.0
  Li  Li2  1  0.278  0.712  0.712  1.0
  Li  Li3  1  0.787  0.787  0.787  1.0
  Li  Li4  1  0.310  0.310  0.310  1.0
  B  B5  1  0.221  0.812  0.221  1.0
  B  B6  1  0.221  0.221  0.812  1.0
  B  B7  1  0.812  0.221  0.221  1.0
  B  B8  1  0.023  0.023  0.023  1.0
[/CIF]
.
The compound described by Li5B4 crystallizes in the trigonal R3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one B(2) and four equivalent B(1) atoms. In the second Li site, Li(2) is bonded in a single-bond geometry to one B(2) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to six equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent Li(3), four equivalent Li(1), and one B(2) atom to form a mixture of distorted edge, face, and corner-sharing BLi6B pentagonal bipyramids. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Li(2), three equivalent Li(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Li5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.797
_cell_length_b   4.797
_cell_length_c   4.797
_cell_angle_alpha   83.898
_cell_angle_beta   83.898
_cell_angle_gamma   83.898
_symmetry_Int_Tables_number   1
_cell_volume   108.625
_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  0.712  0.278  0.712  1.0
  Li  Li1  1  0.712  0.712  0.278  1.0
  Li  Li2  1  0.278  0.712  0.712  1.0
  Li  Li3  1  0.787  0.787  0.787  1.0
  Li  Li4  1  0.310  0.310  0.310  1.0
  B  B5  1  0.221  0.812  0.221  1.0
  B  B6  1  0.221  0.221  0.812  1.0
  B  B7  1  0.812  0.221  0.221  1.0
  B  B8  1  0.023  0.023  0.023  1.0
[/CIF]
.