The compound described by Li5Mg crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2), six equivalent Li(1), and two equivalent Mg(1) atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen equivalent Li(1)Li10Mg2 cuboctahedra, edges with four equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(2)Li9Mg3 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, faces with eight equivalent Li(1)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(2)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with nine equivalent Li(2)Li9Mg3 cuboctahedra, corners with nine equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with twelve equivalent Li(1)Li10Mg2 cuboctahedra, faces with three equivalent Mg(1)Li12 cuboctahedra, faces with five equivalent Li(2)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li10Mg2 cuboctahedra. Mg(1) is bonded to six equivalent Li(1) and six equivalent Li(2) atoms to form MgLi12 cuboctahedra that share corners with eighteen equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Mg(1)Li12 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li10Mg2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   5.274
_cell_length_c   5.274
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.730
_cell_formula_units_Z   1
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  0.000  0.999  0.001  1.0
  Li  Li1  1  0.500  0.333  1.000  1.0
  Li  Li2  1  0.000  0.334  0.333  1.0
  Li  Li3  1  0.500  0.000  0.667  1.0
  Li  Li4  1  0.000  0.667  0.666  1.0
  Mg  Mg5  1  0.500  0.667  0.333  1.0
[/CIF]
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The compound described by Li5Mg crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2), six equivalent Li(1), and two equivalent Mg(1) atoms to form LiLi10Mg2 cuboctahedra that share corners with eighteen equivalent Li(1)Li10Mg2 cuboctahedra, edges with four equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(2)Li9Mg3 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, faces with eight equivalent Li(1)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(2)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with nine equivalent Li(2)Li9Mg3 cuboctahedra, corners with nine equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with twelve equivalent Li(1)Li10Mg2 cuboctahedra, faces with three equivalent Mg(1)Li12 cuboctahedra, faces with five equivalent Li(2)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li10Mg2 cuboctahedra. Mg(1) is bonded to six equivalent Li(1) and six equivalent Li(2) atoms to form MgLi12 cuboctahedra that share corners with eighteen equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li12 cuboctahedra, edges with twelve equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Mg(1)Li12 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li10Mg2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   5.274
_cell_length_c   5.274
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   121.730
_cell_formula_units_Z   1
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  0.000  0.999  0.001  1.0
  Li  Li1  1  0.500  0.333  1.000  1.0
  Li  Li2  1  0.000  0.334  0.333  1.0
  Li  Li3  1  0.500  0.000  0.667  1.0
  Li  Li4  1  0.000  0.667  0.666  1.0
  Mg  Mg5  1  0.500  0.667  0.333  1.0
[/CIF]
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