The compound described by Li2MgSi crystallizes in the cubic P-43m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Si(1) atoms. In the second Li site, Li(2) is bonded to four equivalent Li(3) and four equivalent Si(1) atoms to form distorted edge-sharing LiLi4Si4 tetrahedra. In the third Li site, Li(3) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(2), one Mg(1), three equivalent Mg(2), and three equivalent Si(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Si(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), one Mg(1), and three equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.336
_cell_length_b   6.336
_cell_length_c   6.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.385
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.274  0.274  0.726  1.0
  Li  Li5  1  0.274  0.726  0.274  1.0
  Li  Li6  1  0.726  0.274  0.274  1.0
  Li  Li7  1  0.726  0.726  0.726  1.0
  Mg  Mg8  1  0.000  0.000  0.000  1.0
  Mg  Mg9  1  0.000  0.000  0.500  1.0
  Mg  Mg10  1  0.000  0.500  0.000  1.0
  Mg  Mg11  1  0.500  0.000  0.000  1.0
  Si  Si12  1  0.747  0.747  0.253  1.0
  Si  Si13  1  0.747  0.253  0.747  1.0
  Si  Si14  1  0.253  0.747  0.747  1.0
  Si  Si15  1  0.253  0.253  0.253  1.0
[/CIF]
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The compound described by Li2MgSi crystallizes in the cubic P-43m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Si(1) atoms. In the second Li site, Li(2) is bonded to four equivalent Li(3) and four equivalent Si(1) atoms to form distorted edge-sharing LiLi4Si4 tetrahedra. In the third Li site, Li(3) is bonded in a 11-coordinate geometry to one Li(1), three equivalent Li(2), one Mg(1), three equivalent Mg(2), and three equivalent Si(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Si(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Li(2), three equivalent Li(3), one Mg(1), and three equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.336
_cell_length_b   6.336
_cell_length_c   6.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.385
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.274  0.274  0.726  1.0
  Li  Li5  1  0.274  0.726  0.274  1.0
  Li  Li6  1  0.726  0.274  0.274  1.0
  Li  Li7  1  0.726  0.726  0.726  1.0
  Mg  Mg8  1  0.000  0.000  0.000  1.0
  Mg  Mg9  1  0.000  0.000  0.500  1.0
  Mg  Mg10  1  0.000  0.500  0.000  1.0
  Mg  Mg11  1  0.500  0.000  0.000  1.0
  Si  Si12  1  0.747  0.747  0.253  1.0
  Si  Si13  1  0.747  0.253  0.747  1.0
  Si  Si14  1  0.253  0.747  0.747  1.0
  Si  Si15  1  0.253  0.253  0.253  1.0
[/CIF]
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