The material structure described by MgLi2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), four equivalent Li(1), and five equivalent Mg(1) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(1)Li7Mg5 cuboctahedra, edges with seven equivalent Li(2)Li8Mg4 cuboctahedra, faces with five equivalent Li(1)Li7Mg5 cuboctahedra, faces with seven equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), five equivalent Li(2), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with two equivalent Li(2)Li8Mg4 cuboctahedra, edges with seven equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Mg(1)Li9Mg3 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, faces with seven equivalent Li(1)Li7Mg5 cuboctahedra, and faces with seven equivalent Li(2)Li8Mg4 cuboctahedra. Mg(1) is bonded to four equivalent Li(2), five equivalent Li(1), and three equivalent Mg(1) atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with four equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with eight equivalent Li(1)Li7Mg5 cuboctahedra. is represented by the CIF file [CIF]
data_Li2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.854
_cell_length_c   7.280
_cell_angle_alpha   74.004
_cell_angle_beta   74.004
_cell_angle_gamma   30.793
_symmetry_Int_Tables_number   1
_cell_volume   122.385
_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  0.807  0.807  0.636  1.0
  Li  Li1  1  0.142  0.142  0.967  1.0
  Li  Li2  1  0.858  0.858  0.033  1.0
  Li  Li3  1  0.193  0.193  0.364  1.0
  Mg  Mg4  1  0.525  0.525  0.703  1.0
  Mg  Mg5  1  0.475  0.475  0.297  1.0
[/CIF]
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The material structure described by MgLi2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), four equivalent Li(1), and five equivalent Mg(1) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(1)Li7Mg5 cuboctahedra, edges with seven equivalent Li(2)Li8Mg4 cuboctahedra, faces with five equivalent Li(1)Li7Mg5 cuboctahedra, faces with seven equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), five equivalent Li(2), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with two equivalent Li(2)Li8Mg4 cuboctahedra, edges with seven equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Mg(1)Li9Mg3 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, faces with seven equivalent Li(1)Li7Mg5 cuboctahedra, and faces with seven equivalent Li(2)Li8Mg4 cuboctahedra. Mg(1) is bonded to four equivalent Li(2), five equivalent Li(1), and three equivalent Mg(1) atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with four equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with eight equivalent Li(1)Li7Mg5 cuboctahedra. is represented by the CIF file [CIF]
data_Li2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   5.854
_cell_length_c   7.280
_cell_angle_alpha   74.004
_cell_angle_beta   74.004
_cell_angle_gamma   30.793
_symmetry_Int_Tables_number   1
_cell_volume   122.385
_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  0.807  0.807  0.636  1.0
  Li  Li1  1  0.142  0.142  0.967  1.0
  Li  Li2  1  0.858  0.858  0.033  1.0
  Li  Li3  1  0.193  0.193  0.364  1.0
  Mg  Mg4  1  0.525  0.525  0.703  1.0
  Mg  Mg5  1  0.475  0.475  0.297  1.0
[/CIF]
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