The compound described by LiSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Si(2) and eight equivalent Si(1) atoms to form LiSi12 cuboctahedra that share corners with four equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with sixteen equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with eight equivalent Si(1)Li4Si8 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Li(1), four equivalent Si(1), and four equivalent Si(2) atoms to form distorted SiLi4Si8 cuboctahedra that share corners with twelve equivalent Si(1)Li4Si8 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with ten equivalent Si(1)Li4Si8 cuboctahedra. In the second Si site, Si(2) is bonded in a square co-planar geometry to four equivalent Li(1) and eight equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_LiSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.820
_cell_length_b   4.820
_cell_length_c   4.820
_cell_angle_alpha   134.220
_cell_angle_beta   134.220
_cell_angle_gamma   66.744
_symmetry_Int_Tables_number   1
_cell_volume   56.580
_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  0.000  0.000  0.000  1.0
  Si  Si1  1  0.750  0.250  0.500  1.0
  Si  Si2  1  0.250  0.750  0.500  1.0
  Si  Si3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by LiSi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Si(2) and eight equivalent Si(1) atoms to form LiSi12 cuboctahedra that share corners with four equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with sixteen equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with eight equivalent Si(1)Li4Si8 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to four equivalent Li(1), four equivalent Si(1), and four equivalent Si(2) atoms to form distorted SiLi4Si8 cuboctahedra that share corners with twelve equivalent Si(1)Li4Si8 cuboctahedra, edges with eight equivalent Li(1)Si12 cuboctahedra, edges with eight equivalent Si(1)Li4Si8 cuboctahedra, faces with four equivalent Li(1)Si12 cuboctahedra, and faces with ten equivalent Si(1)Li4Si8 cuboctahedra. In the second Si site, Si(2) is bonded in a square co-planar geometry to four equivalent Li(1) and eight equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_LiSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.820
_cell_length_b   4.820
_cell_length_c   4.820
_cell_angle_alpha   134.220
_cell_angle_beta   134.220
_cell_angle_gamma   66.744
_symmetry_Int_Tables_number   1
_cell_volume   56.580
_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  0.000  0.000  0.000  1.0
  Si  Si1  1  0.750  0.250  0.500  1.0
  Si  Si2  1  0.250  0.750  0.500  1.0
  Si  Si3  1  0.500  0.500  0.000  1.0
[/CIF]
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