The material structure described by LiMg2 crystallizes in the hexagonal P-62m space group. Li(1) is bonded to three equivalent Li(1); three equivalent Mg(2); and six Mg(1,1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent Li(1)Li3Mg9 cuboctahedra; corners with nine equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Li(1)Li3Mg9 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with three equivalent Mg(2)Li6Mg6 cuboctahedra; faces with five equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1); two equivalent Mg(2); and six Mg(1,1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen Mg(1,1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. In the second Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent Mg(1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. In the third Mg site, Mg(2) is bonded to six equivalent Li(1) and six Mg(1,1) atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent Li(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Li6Mg6 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with two equivalent Mg(2)Li6Mg6 cuboctahedra; faces with six equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.415
_cell_length_b   5.415
_cell_length_c   5.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   128.158
_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  0.333  0.500  1.0
  Li  Li1  1  0.333  0.667  0.500  1.0
  Mg  Mg2  1  0.661  0.000  0.000  1.0
  Mg  Mg3  1  0.339  0.339  0.000  1.0
  Mg  Mg4  1  0.000  0.661  0.000  1.0
  Mg  Mg5  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by LiMg2 crystallizes in the hexagonal P-62m space group. Li(1) is bonded to three equivalent Li(1); three equivalent Mg(2); and six Mg(1,1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent Li(1)Li3Mg9 cuboctahedra; corners with nine equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Li(1)Li3Mg9 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with three equivalent Mg(2)Li6Mg6 cuboctahedra; faces with five equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1); two equivalent Mg(2); and six Mg(1,1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen Mg(1,1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. In the second Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent Mg(1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. In the third Mg site, Mg(2) is bonded to six equivalent Li(1) and six Mg(1,1) atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent Li(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Li6Mg6 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with two equivalent Mg(2)Li6Mg6 cuboctahedra; faces with six equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.415
_cell_length_b   5.415
_cell_length_c   5.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   128.158
_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  0.333  0.500  1.0
  Li  Li1  1  0.333  0.667  0.500  1.0
  Mg  Mg2  1  0.661  0.000  0.000  1.0
  Mg  Mg3  1  0.339  0.339  0.000  1.0
  Mg  Mg4  1  0.000  0.661  0.000  1.0
  Mg  Mg5  1  0.000  0.000  0.500  1.0
[/CIF]
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