The structure described by Mg4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of edge and corner-sharing MgN4 tetrahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Mg site, Mg(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(4)N5 square pyramids,  a cornercorner with one Mg(1)N4 tetrahedra, edges with two equivalent Mg(3)N5 square pyramids, edges with three equivalent Mg(4)N5 square pyramids, and edges with two equivalent Mg(1)N4 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(3)N5 square pyramids, corners with three equivalent Mg(1)N4 tetrahedra, edges with two equivalent Mg(4)N5 square pyramids, edges with three equivalent Mg(3)N5 square pyramids, and  an edgeedge with one Mg(1)N4 tetrahedra. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Ir(1) atom to form NMg5Ir octahedra that share corners with two equivalent N(3)Mg5Ir octahedra, corners with two equivalent N(4)Mg5Ir octahedra, corners with two equivalent N(2)Mg3Ir tetrahedra, edges with two equivalent N(1)Mg5Ir octahedra, edges with two equivalent N(3)Mg5Ir octahedra, and edges with four equivalent N(4)Mg5Ir octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second N site, N(2) is bonded to one Mg(1), two equivalent Mg(2), and one Ir(1) atom to form NMg3Ir tetrahedra that share corners with two equivalent N(1)Mg5Ir octahedra, corners with two equivalent N(4)Mg5Ir octahedra, corners with six equivalent N(3)Mg5Ir octahedra, and  an edgeedge with one N(2)Mg3Ir tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. In the third N site, N(3) is bonded to one Mg(1), one Mg(3), one Mg(4), two equivalent Mg(2), and one Ir(1) atom to form NMg5Ir octahedra that share corners with two equivalent N(1)Mg5Ir octahedra, corners with six equivalent N(2)Mg3Ir tetrahedra,  an edgeedge with one N(3)Mg5Ir octahedra, edges with two equivalent N(1)Mg5Ir octahedra, and edges with three equivalent N(4)Mg5Ir octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth N site, N(4) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Ir(1) atom to form NMg5Ir octahedra that share corners with two equivalent N(1)Mg5Ir octahedra, corners with two equivalent N(2)Mg3Ir tetrahedra, edges with two equivalent N(4)Mg5Ir octahedra, edges with three equivalent N(3)Mg5Ir octahedra, and edges with four equivalent N(1)Mg5Ir octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   5.361
_cell_length_c   8.530
_cell_angle_alpha   67.891
_cell_angle_beta   80.161
_cell_angle_gamma   69.807
_symmetry_Int_Tables_number   1
_cell_volume   211.869
_cell_formula_units_Z   2
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  0.736  0.620  0.220  1.0
  Mg  Mg1  1  0.264  0.380  0.780  1.0
  Mg  Mg2  1  0.732  0.263  0.001  1.0
  Mg  Mg3  1  0.268  0.737  0.999  1.0
  Mg  Mg4  1  0.736  0.469  0.584  1.0
  Mg  Mg5  1  0.264  0.531  0.416  1.0
  Mg  Mg6  1  0.252  0.942  0.584  1.0
  Mg  Mg7  1  0.748  0.058  0.416  1.0
  Ir  Ir8  1  0.746  0.843  0.794  1.0
  Ir  Ir9  1  0.254  0.157  0.206  1.0
  N  N10  1  0.981  0.689  0.607  1.0
  N  N11  1  0.019  0.311  0.393  1.0
  N  N12  1  0.848  0.853  0.984  1.0
  N  N13  1  0.152  0.147  0.016  1.0
  N  N14  1  0.506  0.606  0.794  1.0
  N  N15  1  0.494  0.394  0.206  1.0
  N  N16  1  0.504  0.824  0.383  1.0
  N  N17  1  0.496  0.176  0.617  1.0
[/CIF]
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The structure described by Mg4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(1), one N(2), one N(3), and one N(4) atom to form a mixture of edge and corner-sharing MgN4 tetrahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent N(2) and two equivalent N(3) atoms. In the third Mg site, Mg(3) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(4)N5 square pyramids,  a cornercorner with one Mg(1)N4 tetrahedra, edges with two equivalent Mg(3)N5 square pyramids, edges with three equivalent Mg(4)N5 square pyramids, and edges with two equivalent Mg(1)N4 tetrahedra. In the fourth Mg site, Mg(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form MgN5 square pyramids that share corners with three equivalent Mg(3)N5 square pyramids, corners with three equivalent Mg(1)N4 tetrahedra, edges with two equivalent Mg(4)N5 square pyramids, edges with three equivalent Mg(3)N5 square pyramids, and  an edgeedge with one Mg(1)N4 tetrahedra. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Ir(1) atom to form NMg5Ir octahedra that share corners with two equivalent N(3)Mg5Ir octahedra, corners with two equivalent N(4)Mg5Ir octahedra, corners with two equivalent N(2)Mg3Ir tetrahedra, edges with two equivalent N(1)Mg5Ir octahedra, edges with two equivalent N(3)Mg5Ir octahedra, and edges with four equivalent N(4)Mg5Ir octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the second N site, N(2) is bonded to one Mg(1), two equivalent Mg(2), and one Ir(1) atom to form NMg3Ir tetrahedra that share corners with two equivalent N(1)Mg5Ir octahedra, corners with two equivalent N(4)Mg5Ir octahedra, corners with six equivalent N(3)Mg5Ir octahedra, and  an edgeedge with one N(2)Mg3Ir tetrahedra. The corner-sharing octahedral tilt angles range from 51-69°. In the third N site, N(3) is bonded to one Mg(1), one Mg(3), one Mg(4), two equivalent Mg(2), and one Ir(1) atom to form NMg5Ir octahedra that share corners with two equivalent N(1)Mg5Ir octahedra, corners with six equivalent N(2)Mg3Ir tetrahedra,  an edgeedge with one N(3)Mg5Ir octahedra, edges with two equivalent N(1)Mg5Ir octahedra, and edges with three equivalent N(4)Mg5Ir octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth N site, N(4) is bonded to one Mg(1), two equivalent Mg(3), two equivalent Mg(4), and one Ir(1) atom to form NMg5Ir octahedra that share corners with two equivalent N(1)Mg5Ir octahedra, corners with two equivalent N(2)Mg3Ir tetrahedra, edges with two equivalent N(4)Mg5Ir octahedra, edges with three equivalent N(3)Mg5Ir octahedra, and edges with four equivalent N(1)Mg5Ir octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.334
_cell_length_b   5.361
_cell_length_c   8.530
_cell_angle_alpha   67.891
_cell_angle_beta   80.161
_cell_angle_gamma   69.807
_symmetry_Int_Tables_number   1
_cell_volume   211.869
_cell_formula_units_Z   2
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  0.736  0.620  0.220  1.0
  Mg  Mg1  1  0.264  0.380  0.780  1.0
  Mg  Mg2  1  0.732  0.263  0.001  1.0
  Mg  Mg3  1  0.268  0.737  0.999  1.0
  Mg  Mg4  1  0.736  0.469  0.584  1.0
  Mg  Mg5  1  0.264  0.531  0.416  1.0
  Mg  Mg6  1  0.252  0.942  0.584  1.0
  Mg  Mg7  1  0.748  0.058  0.416  1.0
  Ir  Ir8  1  0.746  0.843  0.794  1.0
  Ir  Ir9  1  0.254  0.157  0.206  1.0
  N  N10  1  0.981  0.689  0.607  1.0
  N  N11  1  0.019  0.311  0.393  1.0
  N  N12  1  0.848  0.853  0.984  1.0
  N  N13  1  0.152  0.147  0.016  1.0
  N  N14  1  0.506  0.606  0.794  1.0
  N  N15  1  0.494  0.394  0.206  1.0
  N  N16  1  0.504  0.824  0.383  1.0
  N  N17  1  0.496  0.176  0.617  1.0
[/CIF]
.