The material structure described by LiMg5 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Mg(1) atoms to form distorted LiMg6 cuboctahedra that share corners with twelve equivalent Mg(1)Li3Mg9 cuboctahedra; corners with twelve Mg(2,2)Mg12 cuboctahedra; edges with six equivalent Li(1)Mg6 cuboctahedra; edges with twelve equivalent Mg(1)Li3Mg9 cuboctahedra; and faces with two Mg(2,2)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Li(1)Mg6 cuboctahedra, corners with six equivalent Mg(3)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Mg6 cuboctahedra, edges with six equivalent Mg(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra,  a faceface with one Mg(3)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg12 cuboctahedra, and faces with seven equivalent Mg(1)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), three equivalent Mg(3), and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Li(1)Mg6 cuboctahedra; corners with twelve Mg(2,2)Mg12 cuboctahedra; edges with six equivalent Mg(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Mg12 cuboctahedra; edges with six equivalent Mg(3)Mg12 cuboctahedra;  a faceface with one Li(1)Mg6 cuboctahedra; faces with six equivalent Mg(1)Li3Mg9 cuboctahedra; faces with six equivalent Mg(3)Mg12 cuboctahedra; and faces with seven Mg(2,2)Mg12 cuboctahedra. In the third Mg site, Mg(3) is bonded to six Mg(2,2) and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(3)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(3)Mg12 cuboctahedra; edges with twelve Mg(2,2)Mg12 cuboctahedra; faces with two equivalent Mg(1)Li3Mg9 cuboctahedra; faces with six equivalent Mg(3)Mg12 cuboctahedra; and faces with twelve Mg(2,2)Mg12 cuboctahedra. In the fourth Mg site, Mg(2) is bonded to three equivalent Mg(1), three equivalent Mg(3), and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Li(1)Mg6 cuboctahedra; corners with twelve Mg(2,2)Mg12 cuboctahedra; edges with six equivalent Mg(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Mg12 cuboctahedra; edges with six equivalent Mg(3)Mg12 cuboctahedra;  a faceface with one Li(1)Mg6 cuboctahedra; faces with six equivalent Mg(1)Li3Mg9 cuboctahedra; faces with six equivalent Mg(3)Mg12 cuboctahedra; and faces with seven Mg(2,2)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.173
_cell_length_b   3.173
_cell_length_c   15.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.811
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.836  1.0
  Mg  Mg2  1  0.667  0.333  0.668  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.667  0.333  0.332  1.0
  Mg  Mg5  1  0.000  0.000  0.164  1.0
[/CIF]
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The material structure described by LiMg5 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Mg(1) atoms to form distorted LiMg6 cuboctahedra that share corners with twelve equivalent Mg(1)Li3Mg9 cuboctahedra; corners with twelve Mg(2,2)Mg12 cuboctahedra; edges with six equivalent Li(1)Mg6 cuboctahedra; edges with twelve equivalent Mg(1)Li3Mg9 cuboctahedra; and faces with two Mg(2,2)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Li(1)Mg6 cuboctahedra, corners with six equivalent Mg(3)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Mg6 cuboctahedra, edges with six equivalent Mg(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Mg12 cuboctahedra,  a faceface with one Mg(3)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg12 cuboctahedra, and faces with seven equivalent Mg(1)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), three equivalent Mg(3), and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Li(1)Mg6 cuboctahedra; corners with twelve Mg(2,2)Mg12 cuboctahedra; edges with six equivalent Mg(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Mg12 cuboctahedra; edges with six equivalent Mg(3)Mg12 cuboctahedra;  a faceface with one Li(1)Mg6 cuboctahedra; faces with six equivalent Mg(1)Li3Mg9 cuboctahedra; faces with six equivalent Mg(3)Mg12 cuboctahedra; and faces with seven Mg(2,2)Mg12 cuboctahedra. In the third Mg site, Mg(3) is bonded to six Mg(2,2) and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(3)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(3)Mg12 cuboctahedra; edges with twelve Mg(2,2)Mg12 cuboctahedra; faces with two equivalent Mg(1)Li3Mg9 cuboctahedra; faces with six equivalent Mg(3)Mg12 cuboctahedra; and faces with twelve Mg(2,2)Mg12 cuboctahedra. In the fourth Mg site, Mg(2) is bonded to three equivalent Mg(1), three equivalent Mg(3), and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Li(1)Mg6 cuboctahedra; corners with twelve Mg(2,2)Mg12 cuboctahedra; edges with six equivalent Mg(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Mg12 cuboctahedra; edges with six equivalent Mg(3)Mg12 cuboctahedra;  a faceface with one Li(1)Mg6 cuboctahedra; faces with six equivalent Mg(1)Li3Mg9 cuboctahedra; faces with six equivalent Mg(3)Mg12 cuboctahedra; and faces with seven Mg(2,2)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.173
_cell_length_b   3.173
_cell_length_c   15.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   131.811
_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  0.667  0.333  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.836  1.0
  Mg  Mg2  1  0.667  0.333  0.668  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Mg  Mg4  1  0.667  0.333  0.332  1.0
  Mg  Mg5  1  0.000  0.000  0.164  1.0
[/CIF]
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