The crystal structure described by Sr5(IrN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form a mixture of distorted edge and corner-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 17-71°. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and one Ir(1) atom. In the third N site, N(1) is bonded to one Sr(3), two equivalent Sr(1), 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 17-71°. is represented by the CIF card [CIF]
data_Sr5(IrN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.350
_cell_length_b   7.188
_cell_length_c   13.105
_cell_angle_alpha   90.000
_cell_angle_beta   101.046
_cell_angle_gamma   124.466
_symmetry_Int_Tables_number   1
_cell_volume   479.670
_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  0.118  0.800  1.000  1.0
  Sr  Sr1  1  0.882  0.683  0.500  1.0
  Sr  Sr2  1  0.882  0.200  0.000  1.0
  Sr  Sr3  1  0.118  0.317  0.500  1.0
  Sr  Sr4  1  0.322  0.047  0.721  1.0
  Sr  Sr5  1  0.678  0.724  0.779  1.0
  Sr  Sr6  1  0.678  0.953  0.279  1.0
  Sr  Sr7  1  0.322  0.276  0.221  1.0
  Sr  Sr8  1  0.000  0.378  0.750  1.0
  Sr  Sr9  1  0.000  0.622  0.250  1.0
  Ir  Ir10  1  0.534  0.835  0.554  1.0
  Ir  Ir11  1  0.466  0.300  0.946  1.0
  Ir  Ir12  1  0.466  0.165  0.446  1.0
  Ir  Ir13  1  0.534  0.700  0.054  1.0
  N  N14  1  0.895  0.992  0.625  1.0
  N  N15  1  0.105  0.097  0.875  1.0
  N  N16  1  0.105  0.008  0.375  1.0
  N  N17  1  0.895  0.903  0.125  1.0
  N  N18  1  0.282  0.683  0.640  1.0
  N  N19  1  0.718  0.401  0.860  1.0
  N  N20  1  0.718  0.317  0.360  1.0
  N  N21  1  0.282  0.599  0.140  1.0
  N  N22  1  0.582  0.277  0.586  1.0
  N  N23  1  0.418  0.695  0.914  1.0
  N  N24  1  0.418  0.723  0.414  1.0
  N  N25  1  0.582  0.305  0.086  1.0
[/CIF]
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The crystal structure described by Sr5(IrN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ir(1) atom to form a mixture of distorted edge and corner-sharing NSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 17-71°. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and one Ir(1) atom. In the third N site, N(1) is bonded to one Sr(3), two equivalent Sr(1), 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 17-71°. is represented by the CIF card [CIF]
data_Sr5(IrN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.350
_cell_length_b   7.188
_cell_length_c   13.105
_cell_angle_alpha   90.000
_cell_angle_beta   101.046
_cell_angle_gamma   124.466
_symmetry_Int_Tables_number   1
_cell_volume   479.670
_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  0.118  0.800  1.000  1.0
  Sr  Sr1  1  0.882  0.683  0.500  1.0
  Sr  Sr2  1  0.882  0.200  0.000  1.0
  Sr  Sr3  1  0.118  0.317  0.500  1.0
  Sr  Sr4  1  0.322  0.047  0.721  1.0
  Sr  Sr5  1  0.678  0.724  0.779  1.0
  Sr  Sr6  1  0.678  0.953  0.279  1.0
  Sr  Sr7  1  0.322  0.276  0.221  1.0
  Sr  Sr8  1  0.000  0.378  0.750  1.0
  Sr  Sr9  1  0.000  0.622  0.250  1.0
  Ir  Ir10  1  0.534  0.835  0.554  1.0
  Ir  Ir11  1  0.466  0.300  0.946  1.0
  Ir  Ir12  1  0.466  0.165  0.446  1.0
  Ir  Ir13  1  0.534  0.700  0.054  1.0
  N  N14  1  0.895  0.992  0.625  1.0
  N  N15  1  0.105  0.097  0.875  1.0
  N  N16  1  0.105  0.008  0.375  1.0
  N  N17  1  0.895  0.903  0.125  1.0
  N  N18  1  0.282  0.683  0.640  1.0
  N  N19  1  0.718  0.401  0.860  1.0
  N  N20  1  0.718  0.317  0.360  1.0
  N  N21  1  0.282  0.599  0.140  1.0
  N  N22  1  0.582  0.277  0.586  1.0
  N  N23  1  0.418  0.695  0.914  1.0
  N  N24  1  0.418  0.723  0.414  1.0
  N  N25  1  0.582  0.305  0.086  1.0
[/CIF]
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