The structure described by Li2MgIr crystallizes in the cubic P-43m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. In the second Li site, Li(2) is bonded to four equivalent Li(3) and four equivalent Ir(1) atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. In the third Li site, Li(3) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), one Mg(1), three equivalent Mg(2), and six equivalent Ir(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. Ir(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Li(2), six equivalent Li(3), one Mg(1), and three equivalent Mg(2) atoms. is represented by the CIF card [CIF]
data_Li2MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.215
_cell_length_b   6.215
_cell_length_c   6.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.051
_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
  Li  Li4  1  0.729  0.729  0.271  1.0
  Li  Li5  1  0.729  0.271  0.729  1.0
  Li  Li6  1  0.271  0.729  0.729  1.0
  Li  Li7  1  0.271  0.271  0.271  1.0
  Mg  Mg8  1  0.000  0.000  0.000  1.0
  Mg  Mg9  1  0.000  0.000  0.500  1.0
  Mg  Mg10  1  0.000  0.500  0.000  1.0
  Mg  Mg11  1  0.500  0.000  0.000  1.0
  Ir  Ir12  1  0.253  0.253  0.747  1.0
  Ir  Ir13  1  0.253  0.747  0.253  1.0
  Ir  Ir14  1  0.747  0.253  0.253  1.0
  Ir  Ir15  1  0.747  0.747  0.747  1.0
[/CIF]
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The structure described by Li2MgIr crystallizes in the cubic P-43m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. In the second Li site, Li(2) is bonded to four equivalent Li(3) and four equivalent Ir(1) atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. In the third Li site, Li(3) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), one Mg(1), three equivalent Mg(2), and six equivalent Ir(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. Ir(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Li(2), six equivalent Li(3), one Mg(1), and three equivalent Mg(2) atoms. is represented by the CIF card [CIF]
data_Li2MgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.215
_cell_length_b   6.215
_cell_length_c   6.215
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.051
_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
  Li  Li4  1  0.729  0.729  0.271  1.0
  Li  Li5  1  0.729  0.271  0.729  1.0
  Li  Li6  1  0.271  0.729  0.729  1.0
  Li  Li7  1  0.271  0.271  0.271  1.0
  Mg  Mg8  1  0.000  0.000  0.000  1.0
  Mg  Mg9  1  0.000  0.000  0.500  1.0
  Mg  Mg10  1  0.000  0.500  0.000  1.0
  Mg  Mg11  1  0.500  0.000  0.000  1.0
  Ir  Ir12  1  0.253  0.253  0.747  1.0
  Ir  Ir13  1  0.253  0.747  0.253  1.0
  Ir  Ir14  1  0.747  0.253  0.253  1.0
  Ir  Ir15  1  0.747  0.747  0.747  1.0
[/CIF]
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