The material described by MgLi2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), six equivalent Li(1), and four equivalent Mg(1) atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Li(2)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Li9Mg3 cuboctahedra, faces with four equivalent Li(2)Li6Mg6 cuboctahedra, faces with eight equivalent Li(1)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li6Mg6 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. Mg(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent Li(2)Li6Mg6 cuboctahedra, corners with nine equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with three equivalent Li(2)Li6Mg6 cuboctahedra, faces with five equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. is represented by the CIF card [CIF]
data_Li2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.296
_cell_length_b   5.296
_cell_length_c   5.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.994
_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  0.667  0.000  0.000  1.0
  Li  Li1  1  0.333  0.333  0.000  1.0
  Li  Li2  1  0.000  0.667  0.000  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.667  0.333  0.500  1.0
  Mg  Mg5  1  0.333  0.667  0.500  1.0
[/CIF]
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The material described by MgLi2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), six equivalent Li(1), and four equivalent Mg(1) atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Li(2)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Li9Mg3 cuboctahedra, faces with four equivalent Li(2)Li6Mg6 cuboctahedra, faces with eight equivalent Li(1)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li6Mg6 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. Mg(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent Li(2)Li6Mg6 cuboctahedra, corners with nine equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with three equivalent Li(2)Li6Mg6 cuboctahedra, faces with five equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. is represented by the CIF card [CIF]
data_Li2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.296
_cell_length_b   5.296
_cell_length_c   5.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   122.994
_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  0.667  0.000  0.000  1.0
  Li  Li1  1  0.333  0.333  0.000  1.0
  Li  Li2  1  0.000  0.667  0.000  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.667  0.333  0.500  1.0
  Mg  Mg5  1  0.333  0.667  0.500  1.0
[/CIF]
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