The structure described by Li5B4 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(1), one B(3), and four equivalent B(2) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent Li(3), one B(1), two equivalent B(3), and four equivalent B(2) atoms. In the third Li site, Li(3) is bonded to two equivalent Li(1), two equivalent Li(4), four equivalent Li(2), and four equivalent B(2) atoms to form a mixture of face and corner-sharing LiLi8B4 cuboctahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(1), one B(3), and four equivalent B(2) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(4), two equivalent Li(2), two equivalent B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), four equivalent Li(2), one B(1), and one B(3) atom. In the third B site, B(3) is bonded in a 10-coordinate geometry to one Li(1), one Li(4), four equivalent Li(2), two equivalent B(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Li5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.779
_cell_length_b   4.779
_cell_length_c   3.818
_cell_angle_alpha   85.571
_cell_angle_beta   85.571
_cell_angle_gamma   91.829
_symmetry_Int_Tables_number   1
_cell_volume   86.628
_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  0.570  0.570  0.711  1.0
  Li  Li1  1  0.388  0.879  0.239  1.0
  Li  Li2  1  0.879  0.388  0.239  1.0
  Li  Li3  1  0.374  0.374  0.237  1.0
  Li  Li4  1  0.165  0.165  0.759  1.0
  B  B5  1  0.849  0.849  0.970  1.0
  B  B6  1  0.657  0.078  0.723  1.0
  B  B7  1  0.078  0.657  0.723  1.0
  B  B8  1  0.888  0.888  0.474  1.0
[/CIF]
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The structure described by Li5B4 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(1), one B(3), and four equivalent B(2) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent Li(3), one B(1), two equivalent B(3), and four equivalent B(2) atoms. In the third Li site, Li(3) is bonded to two equivalent Li(1), two equivalent Li(4), four equivalent Li(2), and four equivalent B(2) atoms to form a mixture of face and corner-sharing LiLi8B4 cuboctahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(1), one B(3), and four equivalent B(2) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(4), two equivalent Li(2), two equivalent B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), four equivalent Li(2), one B(1), and one B(3) atom. In the third B site, B(3) is bonded in a 10-coordinate geometry to one Li(1), one Li(4), four equivalent Li(2), two equivalent B(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Li5B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.779
_cell_length_b   4.779
_cell_length_c   3.818
_cell_angle_alpha   85.571
_cell_angle_beta   85.571
_cell_angle_gamma   91.829
_symmetry_Int_Tables_number   1
_cell_volume   86.628
_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  0.570  0.570  0.711  1.0
  Li  Li1  1  0.388  0.879  0.239  1.0
  Li  Li2  1  0.879  0.388  0.239  1.0
  Li  Li3  1  0.374  0.374  0.237  1.0
  Li  Li4  1  0.165  0.165  0.759  1.0
  B  B5  1  0.849  0.849  0.970  1.0
  B  B6  1  0.657  0.078  0.723  1.0
  B  B7  1  0.078  0.657  0.723  1.0
  B  B8  1  0.888  0.888  0.474  1.0
[/CIF]
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