The material structure described by Sr4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. In the third Sr site, Sr(3) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to one N(2), one N(3), one N(4), and two equivalent N(1) atoms. Ir(1) is bonded in a 4-coordinate 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 Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Ir(1) atom to form a mixture of edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 14-71°. In the second N site, N(2) is bonded to one Sr(4), two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form a mixture of edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 16-69°. In the third N site, N(3) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 14-69°. In the fourth N site, N(4) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 16-71°. is represented by the CIF file [CIF]
data_Sr4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.332
_cell_length_b   6.356
_cell_length_c   9.175
_cell_angle_alpha   69.844
_cell_angle_beta   80.386
_cell_angle_gamma   74.536
_symmetry_Int_Tables_number   1
_cell_volume   332.909
_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
  Sr  Sr0  1  0.794  0.566  0.149  1.0
  Sr  Sr1  1  0.206  0.434  0.851  1.0
  Sr  Sr2  1  0.709  0.164  0.985  1.0
  Sr  Sr3  1  0.291  0.836  0.015  1.0
  Sr  Sr4  1  0.749  0.432  0.595  1.0
  Sr  Sr5  1  0.251  0.568  0.405  1.0
  Sr  Sr6  1  0.223  0.972  0.622  1.0
  Sr  Sr7  1  0.777  0.028  0.378  1.0
  Ir  Ir8  1  0.727  0.827  0.764  1.0
  Ir  Ir9  1  0.273  0.173  0.236  1.0
  N  N10  1  0.982  0.688  0.617  1.0
  N  N11  1  0.018  0.312  0.383  1.0
  N  N12  1  0.970  0.847  0.876  1.0
  N  N13  1  0.030  0.153  0.124  1.0
  N  N14  1  0.531  0.629  0.787  1.0
  N  N15  1  0.469  0.371  0.213  1.0
  N  N16  1  0.494  0.893  0.230  1.0
  N  N17  1  0.506  0.107  0.770  1.0
[/CIF]
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The material structure described by Sr4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. In the third Sr site, Sr(3) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to one N(2), one N(3), one N(4), and two equivalent N(1) atoms. Ir(1) is bonded in a 4-coordinate 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 Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Ir(1) atom to form a mixture of edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 14-71°. In the second N site, N(2) is bonded to one Sr(4), two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form a mixture of edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 16-69°. In the third N site, N(3) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 14-69°. In the fourth N site, N(4) is bonded to one Sr(1), one Sr(3), one Sr(4), two equivalent Sr(2), and one Ir(1) atom to form a mixture of distorted edge, corner, and face-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 16-71°. is represented by the CIF file [CIF]
data_Sr4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.332
_cell_length_b   6.356
_cell_length_c   9.175
_cell_angle_alpha   69.844
_cell_angle_beta   80.386
_cell_angle_gamma   74.536
_symmetry_Int_Tables_number   1
_cell_volume   332.909
_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
  Sr  Sr0  1  0.794  0.566  0.149  1.0
  Sr  Sr1  1  0.206  0.434  0.851  1.0
  Sr  Sr2  1  0.709  0.164  0.985  1.0
  Sr  Sr3  1  0.291  0.836  0.015  1.0
  Sr  Sr4  1  0.749  0.432  0.595  1.0
  Sr  Sr5  1  0.251  0.568  0.405  1.0
  Sr  Sr6  1  0.223  0.972  0.622  1.0
  Sr  Sr7  1  0.777  0.028  0.378  1.0
  Ir  Ir8  1  0.727  0.827  0.764  1.0
  Ir  Ir9  1  0.273  0.173  0.236  1.0
  N  N10  1  0.982  0.688  0.617  1.0
  N  N11  1  0.018  0.312  0.383  1.0
  N  N12  1  0.970  0.847  0.876  1.0
  N  N13  1  0.030  0.153  0.124  1.0
  N  N14  1  0.531  0.629  0.787  1.0
  N  N15  1  0.469  0.371  0.213  1.0
  N  N16  1  0.494  0.893  0.230  1.0
  N  N17  1  0.506  0.107  0.770  1.0
[/CIF]
.