The material described by Li2ZnSi crystallizes in the trigonal P-3m1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 11-coordinate geometry to one Li(4); three equivalent Li(3); three equivalent Zn(1,2); one Si(2); and three equivalent Si(1) atoms. In the second Li site, Li(2) is bonded in a 11-coordinate geometry to one Li(3); three equivalent Li(2); three equivalent Zn(1,2); and four equivalent Si(2) atoms. In the third Li site, Li(3) is bonded in a 11-coordinate geometry to one Li(2); three equivalent Li(1); three equivalent Zn(1,2); one Si(1); and three equivalent Si(2) atoms. In the fourth Li site, Li(4) is bonded in a 11-coordinate geometry to one Li(1); three equivalent Li(4); three equivalent Zn(1,2); and four equivalent Si(1) atoms. Zn(1,2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(4), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to one Li(3); three equivalent Li(1); four equivalent Li(4); and three equivalent Zn(1,2) atoms. In the second Si site, Si(2) is bonded in a 11-coordinate geometry to one Li(1); three equivalent Li(3); four equivalent Li(2); and three equivalent Zn(1,2) atoms. is represented by the CIF file [CIF]
data_Li2ZnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.185
_cell_length_b   4.185
_cell_length_c   8.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.911
_cell_formula_units_Z   2
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  0.333  0.667  0.417  1.0
  Li  Li1  1  0.667  0.333  0.583  1.0
  Li  Li2  1  0.333  0.667  0.083  1.0
  Li  Li3  1  0.667  0.333  0.917  1.0
  Si  Si4  1  0.667  0.333  0.250  1.0
  Si  Si5  1  0.333  0.667  0.750  1.0
  Zn  Zn6  1  0.000  0.000  0.250  1.0
  Zn  Zn7  1  0.000  0.000  0.750  1.0
[/CIF]
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The material described by Li2ZnSi crystallizes in the trigonal P-3m1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 11-coordinate geometry to one Li(4); three equivalent Li(3); three equivalent Zn(1,2); one Si(2); and three equivalent Si(1) atoms. In the second Li site, Li(2) is bonded in a 11-coordinate geometry to one Li(3); three equivalent Li(2); three equivalent Zn(1,2); and four equivalent Si(2) atoms. In the third Li site, Li(3) is bonded in a 11-coordinate geometry to one Li(2); three equivalent Li(1); three equivalent Zn(1,2); one Si(1); and three equivalent Si(2) atoms. In the fourth Li site, Li(4) is bonded in a 11-coordinate geometry to one Li(1); three equivalent Li(4); three equivalent Zn(1,2); and four equivalent Si(1) atoms. Zn(1,2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Li(4), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to one Li(3); three equivalent Li(1); four equivalent Li(4); and three equivalent Zn(1,2) atoms. In the second Si site, Si(2) is bonded in a 11-coordinate geometry to one Li(1); three equivalent Li(3); four equivalent Li(2); and three equivalent Zn(1,2) atoms. is represented by the CIF file [CIF]
data_Li2ZnSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.185
_cell_length_b   4.185
_cell_length_c   8.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   124.911
_cell_formula_units_Z   2
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  0.333  0.667  0.417  1.0
  Li  Li1  1  0.667  0.333  0.583  1.0
  Li  Li2  1  0.333  0.667  0.083  1.0
  Li  Li3  1  0.667  0.333  0.917  1.0
  Si  Si4  1  0.667  0.333  0.250  1.0
  Si  Si5  1  0.333  0.667  0.750  1.0
  Zn  Zn6  1  0.000  0.000  0.250  1.0
  Zn  Zn7  1  0.000  0.000  0.750  1.0
[/CIF]
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