The material described by LiMg2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent Li(1) and ten Mg(1,1,1,1) atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1,1)Li5Mg7 cuboctahedra; edges with eight Mg(1,1)Li5Mg7 cuboctahedra; edges with ten equivalent Li(1)Li2Mg10 cuboctahedra; faces with four equivalent Li(1)Li2Mg10 cuboctahedra; and faces with sixteen Mg(1,1,1,1)Li5Mg7 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1)Li5Mg7 cuboctahedra. In the second Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1,1)Li5Mg7 cuboctahedra. In the third Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1)Li5Mg7 cuboctahedra. In the fourth Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1)Li5Mg7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.408
_cell_length_c   5.985
_cell_angle_alpha   62.246
_cell_angle_beta   62.246
_cell_angle_gamma   59.921
_symmetry_Int_Tables_number   1
_cell_volume   127.710
_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  0.088  0.912  0.250  1.0
  Li  Li1  1  0.912  0.088  0.750  1.0
  Mg  Mg2  1  0.244  0.419  0.750  1.0
  Mg  Mg3  1  0.581  0.756  0.750  1.0
  Mg  Mg4  1  0.419  0.244  0.250  1.0
  Mg  Mg5  1  0.756  0.581  0.250  1.0
[/CIF]
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The material described by LiMg2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent Li(1) and ten Mg(1,1,1,1) atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1,1)Li5Mg7 cuboctahedra; edges with eight Mg(1,1)Li5Mg7 cuboctahedra; edges with ten equivalent Li(1)Li2Mg10 cuboctahedra; faces with four equivalent Li(1)Li2Mg10 cuboctahedra; and faces with sixteen Mg(1,1,1,1)Li5Mg7 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1)Li5Mg7 cuboctahedra. In the second Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1,1)Li5Mg7 cuboctahedra. In the third Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1)Li5Mg7 cuboctahedra. In the fourth Mg site, Mg(1) is bonded to five equivalent Li(1) and seven Mg(1,1,1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra; corners with twelve Mg(1,1,1)Li5Mg7 cuboctahedra; edges with four equivalent Li(1)Li2Mg10 cuboctahedra; edges with fourteen Mg(1,1,1)Li5Mg7 cuboctahedra; faces with eight equivalent Li(1)Li2Mg10 cuboctahedra; and faces with twelve Mg(1,1,1)Li5Mg7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.408
_cell_length_c   5.985
_cell_angle_alpha   62.246
_cell_angle_beta   62.246
_cell_angle_gamma   59.921
_symmetry_Int_Tables_number   1
_cell_volume   127.710
_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  0.088  0.912  0.250  1.0
  Li  Li1  1  0.912  0.088  0.750  1.0
  Mg  Mg2  1  0.244  0.419  0.750  1.0
  Mg  Mg3  1  0.581  0.756  0.750  1.0
  Mg  Mg4  1  0.419  0.244  0.250  1.0
  Mg  Mg5  1  0.756  0.581  0.250  1.0
[/CIF]
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