The material described by Si(Li) crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), one Si(1), one Si(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(4), one Si(1), one Si(2), and one Si(4) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(4), one Si(1), one Si(3), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Li(4), two equivalent Li(2), two equivalent Li(3), one Si(2), one Si(3), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.727
_cell_length_b   7.176
_cell_length_c   7.176
_cell_angle_alpha   80.846
_cell_angle_beta   66.468
_cell_angle_gamma   66.484
_symmetry_Int_Tables_number   1
_cell_volume   247.917
_cell_formula_units_Z   8
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  0.134  0.804  0.035  1.0
  Li  Li1  1  0.169  0.467  0.805  1.0
  Li  Li2  1  0.441  0.033  0.695  1.0
  Li  Li3  1  0.973  0.695  0.467  1.0
  Li  Li4  1  0.866  0.196  0.965  1.0
  Li  Li5  1  0.831  0.533  0.195  1.0
  Li  Li6  1  0.559  0.967  0.305  1.0
  Li  Li7  1  0.027  0.305  0.533  1.0
  Si  Si8  1  0.706  0.842  0.936  1.0
  Si  Si9  1  0.642  0.564  0.842  1.0
  Si  Si10  1  0.048  0.936  0.658  1.0
  Si  Si11  1  0.484  0.658  0.564  1.0
  Si  Si12  1  0.294  0.158  0.064  1.0
  Si  Si13  1  0.358  0.436  0.158  1.0
  Si  Si14  1  0.952  0.064  0.342  1.0
  Si  Si15  1  0.516  0.342  0.436  1.0
[/CIF]
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The material described by Si(Li) crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Li(1), two equivalent Li(2), two equivalent Li(3), one Si(1), one Si(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(4), one Si(1), one Si(2), and one Si(4) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(4), one Si(1), one Si(3), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Li(4), two equivalent Li(2), two equivalent Li(3), one Si(2), one Si(3), and one Si(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.727
_cell_length_b   7.176
_cell_length_c   7.176
_cell_angle_alpha   80.846
_cell_angle_beta   66.468
_cell_angle_gamma   66.484
_symmetry_Int_Tables_number   1
_cell_volume   247.917
_cell_formula_units_Z   8
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  0.134  0.804  0.035  1.0
  Li  Li1  1  0.169  0.467  0.805  1.0
  Li  Li2  1  0.441  0.033  0.695  1.0
  Li  Li3  1  0.973  0.695  0.467  1.0
  Li  Li4  1  0.866  0.196  0.965  1.0
  Li  Li5  1  0.831  0.533  0.195  1.0
  Li  Li6  1  0.559  0.967  0.305  1.0
  Li  Li7  1  0.027  0.305  0.533  1.0
  Si  Si8  1  0.706  0.842  0.936  1.0
  Si  Si9  1  0.642  0.564  0.842  1.0
  Si  Si10  1  0.048  0.936  0.658  1.0
  Si  Si11  1  0.484  0.658  0.564  1.0
  Si  Si12  1  0.294  0.158  0.064  1.0
  Si  Si13  1  0.358  0.436  0.158  1.0
  Si  Si14  1  0.952  0.064  0.342  1.0
  Si  Si15  1  0.516  0.342  0.436  1.0
[/CIF]
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