The compound described by LiMgIr crystallizes in the cubic P-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Ir(1) atoms to form LiIr4 tetrahedra that share corners with four equivalent Mg(1)Ir4 tetrahedra, corners with twelve equivalent Mg(2)Ir4 tetrahedra, and edges with six equivalent Li(2)Ir4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent Ir(1) atoms to form distorted LiIr4 tetrahedra that share corners with four equivalent Mg(1)Ir4 tetrahedra, corners with four equivalent Mg(2)Ir4 tetrahedra, corners with eight equivalent Li(2)Ir4 tetrahedra, edges with two equivalent Li(1)Ir4 tetrahedra, and edges with four equivalent Mg(2)Ir4 tetrahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Ir(1) atoms to form MgIr4 tetrahedra that share corners with four equivalent Li(1)Ir4 tetrahedra, corners with twelve equivalent Li(2)Ir4 tetrahedra, and edges with six equivalent Mg(2)Ir4 tetrahedra. In the second Mg site, Mg(2) is bonded to four equivalent Ir(1) atoms to form distorted MgIr4 tetrahedra that share corners with four equivalent Li(1)Ir4 tetrahedra, corners with four equivalent Li(2)Ir4 tetrahedra, corners with eight equivalent Mg(2)Ir4 tetrahedra, edges with two equivalent Mg(1)Ir4 tetrahedra, and edges with four equivalent Li(2)Ir4 tetrahedra. Ir(1) is bonded in a body-centered cubic geometry to one Li(1), three equivalent Li(2), one Mg(1), and three equivalent Mg(2) atoms. is represented by the CIF card [CIF]
data_LiMgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.064
_cell_length_b   6.064
_cell_length_c   6.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.034
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Mg  Mg5  1  0.000  0.000  0.500  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.500  0.000  0.000  1.0
  Ir  Ir8  1  0.256  0.256  0.744  1.0
  Ir  Ir9  1  0.256  0.744  0.256  1.0
  Ir  Ir10  1  0.744  0.256  0.256  1.0
  Ir  Ir11  1  0.744  0.744  0.744  1.0
[/CIF]
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The compound described by LiMgIr crystallizes in the cubic P-43m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Ir(1) atoms to form LiIr4 tetrahedra that share corners with four equivalent Mg(1)Ir4 tetrahedra, corners with twelve equivalent Mg(2)Ir4 tetrahedra, and edges with six equivalent Li(2)Ir4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent Ir(1) atoms to form distorted LiIr4 tetrahedra that share corners with four equivalent Mg(1)Ir4 tetrahedra, corners with four equivalent Mg(2)Ir4 tetrahedra, corners with eight equivalent Li(2)Ir4 tetrahedra, edges with two equivalent Li(1)Ir4 tetrahedra, and edges with four equivalent Mg(2)Ir4 tetrahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Ir(1) atoms to form MgIr4 tetrahedra that share corners with four equivalent Li(1)Ir4 tetrahedra, corners with twelve equivalent Li(2)Ir4 tetrahedra, and edges with six equivalent Mg(2)Ir4 tetrahedra. In the second Mg site, Mg(2) is bonded to four equivalent Ir(1) atoms to form distorted MgIr4 tetrahedra that share corners with four equivalent Li(1)Ir4 tetrahedra, corners with four equivalent Li(2)Ir4 tetrahedra, corners with eight equivalent Mg(2)Ir4 tetrahedra, edges with two equivalent Mg(1)Ir4 tetrahedra, and edges with four equivalent Li(2)Ir4 tetrahedra. Ir(1) is bonded in a body-centered cubic geometry to one Li(1), three equivalent Li(2), one Mg(1), and three equivalent Mg(2) atoms. is represented by the CIF card [CIF]
data_LiMgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.064
_cell_length_b   6.064
_cell_length_c   6.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.034
_cell_formula_units_Z   4
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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Mg  Mg4  1  0.000  0.000  0.000  1.0
  Mg  Mg5  1  0.000  0.000  0.500  1.0
  Mg  Mg6  1  0.000  0.500  0.000  1.0
  Mg  Mg7  1  0.500  0.000  0.000  1.0
  Ir  Ir8  1  0.256  0.256  0.744  1.0
  Ir  Ir9  1  0.256  0.744  0.256  1.0
  Ir  Ir10  1  0.744  0.256  0.256  1.0
  Ir  Ir11  1  0.744  0.744  0.744  1.0
[/CIF]
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