The compound described by Sr4IrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Ir(1), two equivalent N(1), and two equivalent N(3) atoms to form distorted SrIr3N4 pentagonal bipyramids that share corners with two equivalent N(3)Sr5N octahedra, corners with two equivalent Sr(2)Ir2N5 pentagonal bipyramids, edges with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(2)Ir2N5 pentagonal bipyramids, and faces with two equivalent Sr(1)Ir3N4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 109°. In the second Sr site, Sr(2) is bonded to two equivalent Ir(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms to form distorted SrIr2N5 pentagonal bipyramids that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(1)Ir3N4 pentagonal bipyramids, and faces with two equivalent Sr(2)Ir2N5 pentagonal bipyramids. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(4), and three equivalent N(2) atoms. Ir(1) is bonded to two equivalent Sr(2), two equivalent Sr(3), and three equivalent Sr(1) atoms to form distorted IrSr7 pentagonal bipyramids that share corners with four equivalent N(3)Sr5N octahedra, edges with four equivalent N(3)Sr5N octahedra, edges with two equivalent Ir(1)Sr7 pentagonal bipyramids, and faces with two equivalent Ir(1)Sr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 14-15°. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(2), two equivalent Sr(4), and one N(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Sr(4), two equivalent Sr(1), two equivalent Sr(3), and one N(3) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Sr(2), three equivalent Sr(4), and one N(4) atom. In the fourth N site, N(3) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one N(1) atom to form NSr5N octahedra that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, corners with four equivalent Ir(1)Sr7 pentagonal bipyramids, edges with two equivalent N(3)Sr5N octahedra, and edges with four equivalent Ir(1)Sr7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Sr4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.844
_cell_length_b   3.748
_cell_length_c   14.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   748.985
_cell_formula_units_Z   4
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  0.542  0.250  0.888  1.0
  Sr  Sr1  1  0.042  0.250  0.612  1.0
  Sr  Sr2  1  0.458  0.750  0.112  1.0
  Sr  Sr3  1  0.958  0.750  0.388  1.0
  Sr  Sr4  1  0.735  0.250  0.477  1.0
  Sr  Sr5  1  0.235  0.250  0.023  1.0
  Sr  Sr6  1  0.265  0.750  0.523  1.0
  Sr  Sr7  1  0.765  0.750  0.977  1.0
  Sr  Sr8  1  0.780  0.250  0.740  1.0
  Sr  Sr9  1  0.280  0.250  0.760  1.0
  Sr  Sr10  1  0.220  0.750  0.260  1.0
  Sr  Sr11  1  0.720  0.750  0.240  1.0
  Sr  Sr12  1  0.988  0.250  0.121  1.0
  Sr  Sr13  1  0.488  0.250  0.379  1.0
  Sr  Sr14  1  0.012  0.750  0.879  1.0
  Sr  Sr15  1  0.512  0.750  0.621  1.0
  Ir  Ir16  1  0.630  0.250  0.091  1.0
  Ir  Ir17  1  0.130  0.250  0.409  1.0
  Ir  Ir18  1  0.370  0.750  0.909  1.0
  Ir  Ir19  1  0.870  0.750  0.591  1.0
  N  N20  1  0.375  0.250  0.242  1.0
  N  N21  1  0.875  0.250  0.258  1.0
  N  N22  1  0.625  0.750  0.758  1.0
  N  N23  1  0.125  0.750  0.742  1.0
  N  N24  1  0.909  0.250  0.969  1.0
  N  N25  1  0.409  0.250  0.531  1.0
  N  N26  1  0.091  0.750  0.031  1.0
  N  N27  1  0.591  0.750  0.469  1.0
  N  N28  1  0.825  0.250  0.332  1.0
  N  N29  1  0.325  0.250  0.168  1.0
  N  N30  1  0.175  0.750  0.668  1.0
  N  N31  1  0.675  0.750  0.832  1.0
  N  N32  1  0.874  0.250  0.886  1.0
  N  N33  1  0.374  0.250  0.614  1.0
  N  N34  1  0.126  0.750  0.114  1.0
  N  N35  1  0.626  0.750  0.386  1.0
[/CIF]
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The compound described by Sr4IrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent Ir(1), two equivalent N(1), and two equivalent N(3) atoms to form distorted SrIr3N4 pentagonal bipyramids that share corners with two equivalent N(3)Sr5N octahedra, corners with two equivalent Sr(2)Ir2N5 pentagonal bipyramids, edges with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(2)Ir2N5 pentagonal bipyramids, and faces with two equivalent Sr(1)Ir3N4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 109°. In the second Sr site, Sr(2) is bonded to two equivalent Ir(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms to form distorted SrIr2N5 pentagonal bipyramids that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, edges with three equivalent Sr(1)Ir3N4 pentagonal bipyramids, and faces with two equivalent Sr(2)Ir2N5 pentagonal bipyramids. In the third Sr site, Sr(3) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one N(1), two equivalent N(4), and three equivalent N(2) atoms. Ir(1) is bonded to two equivalent Sr(2), two equivalent Sr(3), and three equivalent Sr(1) atoms to form distorted IrSr7 pentagonal bipyramids that share corners with four equivalent N(3)Sr5N octahedra, edges with four equivalent N(3)Sr5N octahedra, edges with two equivalent Ir(1)Sr7 pentagonal bipyramids, and faces with two equivalent Ir(1)Sr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 14-15°. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Sr(3), two equivalent Sr(2), two equivalent Sr(4), and one N(2) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Sr(4), two equivalent Sr(1), two equivalent Sr(3), and one N(3) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Sr(2), three equivalent Sr(4), and one N(4) atom. In the fourth N site, N(3) is bonded to one Sr(2), two equivalent Sr(1), two equivalent Sr(3), and one N(1) atom to form NSr5N octahedra that share corners with two equivalent Sr(1)Ir3N4 pentagonal bipyramids, corners with four equivalent Ir(1)Sr7 pentagonal bipyramids, edges with two equivalent N(3)Sr5N octahedra, and edges with four equivalent Ir(1)Sr7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Sr4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.844
_cell_length_b   3.748
_cell_length_c   14.436
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   748.985
_cell_formula_units_Z   4
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  0.542  0.250  0.888  1.0
  Sr  Sr1  1  0.042  0.250  0.612  1.0
  Sr  Sr2  1  0.458  0.750  0.112  1.0
  Sr  Sr3  1  0.958  0.750  0.388  1.0
  Sr  Sr4  1  0.735  0.250  0.477  1.0
  Sr  Sr5  1  0.235  0.250  0.023  1.0
  Sr  Sr6  1  0.265  0.750  0.523  1.0
  Sr  Sr7  1  0.765  0.750  0.977  1.0
  Sr  Sr8  1  0.780  0.250  0.740  1.0
  Sr  Sr9  1  0.280  0.250  0.760  1.0
  Sr  Sr10  1  0.220  0.750  0.260  1.0
  Sr  Sr11  1  0.720  0.750  0.240  1.0
  Sr  Sr12  1  0.988  0.250  0.121  1.0
  Sr  Sr13  1  0.488  0.250  0.379  1.0
  Sr  Sr14  1  0.012  0.750  0.879  1.0
  Sr  Sr15  1  0.512  0.750  0.621  1.0
  Ir  Ir16  1  0.630  0.250  0.091  1.0
  Ir  Ir17  1  0.130  0.250  0.409  1.0
  Ir  Ir18  1  0.370  0.750  0.909  1.0
  Ir  Ir19  1  0.870  0.750  0.591  1.0
  N  N20  1  0.375  0.250  0.242  1.0
  N  N21  1  0.875  0.250  0.258  1.0
  N  N22  1  0.625  0.750  0.758  1.0
  N  N23  1  0.125  0.750  0.742  1.0
  N  N24  1  0.909  0.250  0.969  1.0
  N  N25  1  0.409  0.250  0.531  1.0
  N  N26  1  0.091  0.750  0.031  1.0
  N  N27  1  0.591  0.750  0.469  1.0
  N  N28  1  0.825  0.250  0.332  1.0
  N  N29  1  0.325  0.250  0.168  1.0
  N  N30  1  0.175  0.750  0.668  1.0
  N  N31  1  0.675  0.750  0.832  1.0
  N  N32  1  0.874  0.250  0.886  1.0
  N  N33  1  0.374  0.250  0.614  1.0
  N  N34  1  0.126  0.750  0.114  1.0
  N  N35  1  0.626  0.750  0.386  1.0
[/CIF]
.