The crystal structure described by MgCu2(IrS2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Ir(2), one Cu(1), two equivalent S(1), and two equivalent S(4) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form IrS6 octahedra that share corners with three equivalent Cu(2)S4 tetrahedra and edges with two equivalent Ir(1)S6 octahedra. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with six equivalent Ir(1)S6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ir(1), two equivalent Ir(2), and one Cu(2) atom. In the second S site, S(2) is bonded to one Ir(1), two equivalent Ir(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SCuIr3 trigonal pyramids. In the third S site, S(3) is bonded to one Ir(2), two equivalent Ir(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SCuIr3 trigonal pyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ir(2), two equivalent Ir(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu2(IrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.164
_cell_length_b   7.410
_cell_length_c   7.210
_cell_angle_alpha   120.922
_cell_angle_beta   119.790
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.682
_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  0.537  0.037  0.074  1.0
  Cu  Cu1  1  0.796  0.296  0.592  1.0
  Cu  Cu2  1  0.987  0.987  0.973  1.0
  Ir  Ir3  1  0.861  0.606  0.213  1.0
  Ir  Ir4  1  0.351  0.606  0.213  1.0
  Ir  Ir5  1  0.355  0.599  0.710  1.0
  Ir  Ir6  1  0.355  0.111  0.710  1.0
  S  S7  1  0.120  0.846  0.692  1.0
  S  S8  1  0.573  0.846  0.692  1.0
  S  S9  1  0.159  0.373  0.745  1.0
  S  S10  1  0.587  0.373  0.745  1.0
  S  S11  1  0.119  0.399  0.239  1.0
  S  S12  1  0.119  0.840  0.239  1.0
  S  S13  1  0.601  0.400  0.202  1.0
  S  S14  1  0.601  0.801  0.202  1.0
[/CIF]
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The crystal structure described by MgCu2(IrS2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded in a 7-coordinate geometry to two equivalent Ir(2), one Cu(1), two equivalent S(1), and two equivalent S(4) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form IrS6 octahedra that share corners with three equivalent Cu(2)S4 tetrahedra and edges with two equivalent Ir(1)S6 octahedra. In the second Ir site, Ir(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent S(2), and two equivalent S(4) atoms. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with six equivalent Ir(1)S6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mg(1), one Ir(1), two equivalent Ir(2), and one Cu(2) atom. In the second S site, S(2) is bonded to one Ir(1), two equivalent Ir(2), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SCuIr3 trigonal pyramids. In the third S site, S(3) is bonded to one Ir(2), two equivalent Ir(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing SCuIr3 trigonal pyramids. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mg(1), one Ir(2), two equivalent Ir(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu2(IrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.164
_cell_length_b   7.410
_cell_length_c   7.210
_cell_angle_alpha   120.922
_cell_angle_beta   119.790
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   267.682
_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  0.537  0.037  0.074  1.0
  Cu  Cu1  1  0.796  0.296  0.592  1.0
  Cu  Cu2  1  0.987  0.987  0.973  1.0
  Ir  Ir3  1  0.861  0.606  0.213  1.0
  Ir  Ir4  1  0.351  0.606  0.213  1.0
  Ir  Ir5  1  0.355  0.599  0.710  1.0
  Ir  Ir6  1  0.355  0.111  0.710  1.0
  S  S7  1  0.120  0.846  0.692  1.0
  S  S8  1  0.573  0.846  0.692  1.0
  S  S9  1  0.159  0.373  0.745  1.0
  S  S10  1  0.587  0.373  0.745  1.0
  S  S11  1  0.119  0.399  0.239  1.0
  S  S12  1  0.119  0.840  0.239  1.0
  S  S13  1  0.601  0.400  0.202  1.0
  S  S14  1  0.601  0.801  0.202  1.0
[/CIF]
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