The compound described by LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with ten equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with six equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. Mo(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Li(1)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.922
_cell_length_b   6.110
_cell_length_c   6.146
_cell_angle_alpha   119.803
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.370
_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  0.921  0.843  1.0
  Mg  Mg1  1  1.000  0.897  0.324  1.0
  Mg  Mg2  1  0.000  0.428  0.324  1.0
  Mg  Mg3  1  0.000  0.428  0.856  1.0
  Mg  Mg4  1  0.500  0.583  0.664  1.0
  Mg  Mg5  1  0.500  0.081  0.664  1.0
  Mg  Mg6  1  0.500  0.082  0.163  1.0
  Mo  Mo7  1  0.500  0.581  0.162  1.0
[/CIF]
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The compound described by LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with ten equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with six equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. Mo(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Li(1)Mg12 cuboctahedra. is represented by the CIF card [CIF]
data_LiMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.922
_cell_length_b   6.110
_cell_length_c   6.146
_cell_angle_alpha   119.803
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   160.370
_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  0.921  0.843  1.0
  Mg  Mg1  1  1.000  0.897  0.324  1.0
  Mg  Mg2  1  0.000  0.428  0.324  1.0
  Mg  Mg3  1  0.000  0.428  0.856  1.0
  Mg  Mg4  1  0.500  0.583  0.664  1.0
  Mg  Mg5  1  0.500  0.081  0.664  1.0
  Mg  Mg6  1  0.500  0.082  0.163  1.0
  Mo  Mo7  1  0.500  0.581  0.162  1.0
[/CIF]
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