The material described by Li2MgSi crystallizes in the cubic Fm-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), three equivalent Li(3), one Si(3), and three equivalent Si(1) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms. In the third Li site, Li(3) is bonded in a 9-coordinate geometry to four equivalent Li(1), four equivalent Mg(1), and one Si(3) atom. Mg(1) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Li(3), one Si(2), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms. In the second Si site, Si(2) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. In the third Si site, Si(3) is bonded in a 14-coordinate geometry to six equivalent Li(3) and eight equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Li2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.986
_cell_length_b   8.986
_cell_length_c   8.986
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   513.047
_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  0.874  0.874  0.874  1.0
  Li  Li1  1  0.377  0.874  0.874  1.0
  Li  Li2  1  0.250  0.250  0.250  1.0
  Li  Li3  1  0.874  0.874  0.377  1.0
  Li  Li4  1  0.623  0.126  0.126  1.0
  Li  Li5  1  0.219  0.219  0.781  1.0
  Li  Li6  1  0.126  0.126  0.126  1.0
  Li  Li7  1  0.219  0.781  0.781  1.0
  Li  Li8  1  0.781  0.219  0.219  1.0
  Li  Li9  1  0.126  0.126  0.623  1.0
  Li  Li10  1  0.781  0.219  0.781  1.0
  Li  Li11  1  0.219  0.781  0.219  1.0
  Li  Li12  1  0.750  0.750  0.750  1.0
  Li  Li13  1  0.781  0.781  0.219  1.0
  Li  Li14  1  0.126  0.623  0.126  1.0
  Li  Li15  1  0.874  0.377  0.874  1.0
  Mg  Mg16  1  0.374  0.374  0.374  1.0
  Mg  Mg17  1  0.626  0.123  0.626  1.0
  Mg  Mg18  1  0.626  0.626  0.123  1.0
  Mg  Mg19  1  0.626  0.626  0.626  1.0
  Mg  Mg20  1  0.374  0.374  0.877  1.0
  Mg  Mg21  1  0.877  0.374  0.374  1.0
  Mg  Mg22  1  0.374  0.877  0.374  1.0
  Mg  Mg23  1  0.123  0.626  0.626  1.0
  Si  Si24  1  0.500  0.500  0.000  1.0
  Si  Si25  1  0.000  0.500  0.500  1.0
  Si  Si26  1  0.500  0.500  0.500  1.0
  Si  Si27  1  0.000  0.000  0.000  1.0
  Si  Si28  1  0.000  0.500  0.000  1.0
  Si  Si29  1  0.500  0.000  0.500  1.0
  Si  Si30  1  0.500  0.000  0.000  1.0
  Si  Si31  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Li2MgSi crystallizes in the cubic Fm-3m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), three equivalent Li(3), one Si(3), and three equivalent Si(1) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms. In the third Li site, Li(3) is bonded in a 9-coordinate geometry to four equivalent Li(1), four equivalent Mg(1), and one Si(3) atom. Mg(1) is bonded in a 8-coordinate geometry to one Li(2), three equivalent Li(3), one Si(2), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a body-centered cubic geometry to four equivalent Li(1) and four equivalent Mg(1) atoms. In the second Si site, Si(2) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. In the third Si site, Si(3) is bonded in a 14-coordinate geometry to six equivalent Li(3) and eight equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Li2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.986
_cell_length_b   8.986
_cell_length_c   8.986
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   513.047
_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  0.874  0.874  0.874  1.0
  Li  Li1  1  0.377  0.874  0.874  1.0
  Li  Li2  1  0.250  0.250  0.250  1.0
  Li  Li3  1  0.874  0.874  0.377  1.0
  Li  Li4  1  0.623  0.126  0.126  1.0
  Li  Li5  1  0.219  0.219  0.781  1.0
  Li  Li6  1  0.126  0.126  0.126  1.0
  Li  Li7  1  0.219  0.781  0.781  1.0
  Li  Li8  1  0.781  0.219  0.219  1.0
  Li  Li9  1  0.126  0.126  0.623  1.0
  Li  Li10  1  0.781  0.219  0.781  1.0
  Li  Li11  1  0.219  0.781  0.219  1.0
  Li  Li12  1  0.750  0.750  0.750  1.0
  Li  Li13  1  0.781  0.781  0.219  1.0
  Li  Li14  1  0.126  0.623  0.126  1.0
  Li  Li15  1  0.874  0.377  0.874  1.0
  Mg  Mg16  1  0.374  0.374  0.374  1.0
  Mg  Mg17  1  0.626  0.123  0.626  1.0
  Mg  Mg18  1  0.626  0.626  0.123  1.0
  Mg  Mg19  1  0.626  0.626  0.626  1.0
  Mg  Mg20  1  0.374  0.374  0.877  1.0
  Mg  Mg21  1  0.877  0.374  0.374  1.0
  Mg  Mg22  1  0.374  0.877  0.374  1.0
  Mg  Mg23  1  0.123  0.626  0.626  1.0
  Si  Si24  1  0.500  0.500  0.000  1.0
  Si  Si25  1  0.000  0.500  0.500  1.0
  Si  Si26  1  0.500  0.500  0.500  1.0
  Si  Si27  1  0.000  0.000  0.000  1.0
  Si  Si28  1  0.000  0.500  0.000  1.0
  Si  Si29  1  0.500  0.000  0.500  1.0
  Si  Si30  1  0.500  0.000  0.000  1.0
  Si  Si31  1  0.000  0.000  0.500  1.0
[/CIF]
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