The material structure described by Mg4Ir7As6 crystallizes in the cubic Im-3m space group. Mg(1) is bonded to six equivalent Ir(2) and six equivalent As(1) atoms to form MgAs6Ir6 cuboctahedra that share corners with twelve equivalent Mg(1)As6Ir6 cuboctahedra, corners with twelve equivalent Ir(2)Mg4As4 cuboctahedra, edges with six equivalent Ir(2)Mg4As4 cuboctahedra, faces with six equivalent Mg(1)As6Ir6 cuboctahedra, and faces with two equivalent Ir(1)As6 octahedra. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent As(1) atoms to form IrAs6 octahedra that share corners with twenty-four equivalent Ir(2)Mg4As4 cuboctahedra and faces with eight equivalent Mg(1)As6Ir6 cuboctahedra. In the second Ir site, Ir(2) is bonded to four equivalent Mg(1) and four equivalent As(1) atoms to form distorted IrMg4As4 cuboctahedra that share corners with eight equivalent Mg(1)As6Ir6 cuboctahedra, corners with twelve equivalent Ir(2)Mg4As4 cuboctahedra, corners with four equivalent Ir(1)As6 octahedra, edges with two equivalent Ir(2)Mg4As4 cuboctahedra, edges with four equivalent Mg(1)As6Ir6 cuboctahedra, and faces with four equivalent Ir(2)Mg4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. As(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1), one Ir(1), and four equivalent Ir(2) atoms. is represented by the CIF file [CIF]
data_Mg4As6Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.034
_cell_length_b   7.034
_cell_length_c   7.034
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   267.959
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  As  As4  1  0.314  0.314  0.000  1.0
  As  As5  1  0.686  0.686  0.000  1.0
  As  As6  1  0.686  0.000  0.686  1.0
  As  As7  1  0.314  0.000  0.314  1.0
  As  As8  1  0.000  0.686  0.686  1.0
  As  As9  1  0.000  0.314  0.314  1.0
  Ir  Ir10  1  0.000  0.000  0.000  1.0
  Ir  Ir11  1  0.500  0.250  0.750  1.0
  Ir  Ir12  1  0.750  0.250  0.500  1.0
  Ir  Ir13  1  0.250  0.500  0.750  1.0
  Ir  Ir14  1  0.750  0.500  0.250  1.0
  Ir  Ir15  1  0.500  0.750  0.250  1.0
  Ir  Ir16  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by Mg4Ir7As6 crystallizes in the cubic Im-3m space group. Mg(1) is bonded to six equivalent Ir(2) and six equivalent As(1) atoms to form MgAs6Ir6 cuboctahedra that share corners with twelve equivalent Mg(1)As6Ir6 cuboctahedra, corners with twelve equivalent Ir(2)Mg4As4 cuboctahedra, edges with six equivalent Ir(2)Mg4As4 cuboctahedra, faces with six equivalent Mg(1)As6Ir6 cuboctahedra, and faces with two equivalent Ir(1)As6 octahedra. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent As(1) atoms to form IrAs6 octahedra that share corners with twenty-four equivalent Ir(2)Mg4As4 cuboctahedra and faces with eight equivalent Mg(1)As6Ir6 cuboctahedra. In the second Ir site, Ir(2) is bonded to four equivalent Mg(1) and four equivalent As(1) atoms to form distorted IrMg4As4 cuboctahedra that share corners with eight equivalent Mg(1)As6Ir6 cuboctahedra, corners with twelve equivalent Ir(2)Mg4As4 cuboctahedra, corners with four equivalent Ir(1)As6 octahedra, edges with two equivalent Ir(2)Mg4As4 cuboctahedra, edges with four equivalent Mg(1)As6Ir6 cuboctahedra, and faces with four equivalent Ir(2)Mg4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. As(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1), one Ir(1), and four equivalent Ir(2) atoms. is represented by the CIF file [CIF]
data_Mg4As6Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.034
_cell_length_b   7.034
_cell_length_c   7.034
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   267.959
_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
  Mg  Mg0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.000  0.500  0.000  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  As  As4  1  0.314  0.314  0.000  1.0
  As  As5  1  0.686  0.686  0.000  1.0
  As  As6  1  0.686  0.000  0.686  1.0
  As  As7  1  0.314  0.000  0.314  1.0
  As  As8  1  0.000  0.686  0.686  1.0
  As  As9  1  0.000  0.314  0.314  1.0
  Ir  Ir10  1  0.000  0.000  0.000  1.0
  Ir  Ir11  1  0.500  0.250  0.750  1.0
  Ir  Ir12  1  0.750  0.250  0.500  1.0
  Ir  Ir13  1  0.250  0.500  0.750  1.0
  Ir  Ir14  1  0.750  0.500  0.250  1.0
  Ir  Ir15  1  0.500  0.750  0.250  1.0
  Ir  Ir16  1  0.250  0.750  0.500  1.0
[/CIF]
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