The crystal structure described by Ba3(IrN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ir(1) atom. In the second N site, N(2) is bonded to one Ba(2), three equivalent Ba(1), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner, face, and edge-sharing NBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 29-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   10.120
_cell_length_c   10.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.287
_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
  Ba  Ba0  1  0.609  0.161  0.419  1.0
  Ba  Ba1  1  0.891  0.839  0.419  1.0
  Ba  Ba2  1  0.609  0.339  0.081  1.0
  Ba  Ba3  1  0.891  0.661  0.081  1.0
  Ba  Ba4  1  0.391  0.839  0.581  1.0
  Ba  Ba5  1  0.109  0.161  0.581  1.0
  Ba  Ba6  1  0.391  0.661  0.919  1.0
  Ba  Ba7  1  0.109  0.339  0.919  1.0
  Ba  Ba8  1  0.750  0.500  0.400  1.0
  Ba  Ba9  1  0.750  0.000  0.100  1.0
  Ba  Ba10  1  0.250  0.500  0.600  1.0
  Ba  Ba11  1  0.250  0.000  0.900  1.0
  Ir  Ir12  1  0.750  0.500  0.724  1.0
  Ir  Ir13  1  0.750  0.000  0.776  1.0
  Ir  Ir14  1  0.250  0.500  0.276  1.0
  Ir  Ir15  1  0.250  0.000  0.224  1.0
  Ir  Ir16  1  0.588  0.250  0.750  1.0
  Ir  Ir17  1  0.912  0.750  0.750  1.0
  Ir  Ir18  1  0.412  0.750  0.250  1.0
  Ir  Ir19  1  0.088  0.250  0.250  1.0
  N  N20  1  0.899  0.372  0.626  1.0
  N  N21  1  0.601  0.628  0.626  1.0
  N  N22  1  0.899  0.128  0.874  1.0
  N  N23  1  0.601  0.872  0.874  1.0
  N  N24  1  0.101  0.628  0.374  1.0
  N  N25  1  0.399  0.372  0.374  1.0
  N  N26  1  0.101  0.872  0.126  1.0
  N  N27  1  0.399  0.128  0.126  1.0
  N  N28  1  0.514  0.419  0.831  1.0
  N  N29  1  0.986  0.581  0.831  1.0
  N  N30  1  0.514  0.081  0.669  1.0
  N  N31  1  0.986  0.919  0.669  1.0
  N  N32  1  0.486  0.581  0.169  1.0
  N  N33  1  0.014  0.419  0.169  1.0
  N  N34  1  0.486  0.919  0.331  1.0
  N  N35  1  0.014  0.081  0.331  1.0
[/CIF]
.
The crystal structure described by Ba3(IrN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ir(1) atom. In the second N site, N(2) is bonded to one Ba(2), three equivalent Ba(1), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner, face, and edge-sharing NBa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 29-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   10.120
_cell_length_c   10.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.287
_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
  Ba  Ba0  1  0.609  0.161  0.419  1.0
  Ba  Ba1  1  0.891  0.839  0.419  1.0
  Ba  Ba2  1  0.609  0.339  0.081  1.0
  Ba  Ba3  1  0.891  0.661  0.081  1.0
  Ba  Ba4  1  0.391  0.839  0.581  1.0
  Ba  Ba5  1  0.109  0.161  0.581  1.0
  Ba  Ba6  1  0.391  0.661  0.919  1.0
  Ba  Ba7  1  0.109  0.339  0.919  1.0
  Ba  Ba8  1  0.750  0.500  0.400  1.0
  Ba  Ba9  1  0.750  0.000  0.100  1.0
  Ba  Ba10  1  0.250  0.500  0.600  1.0
  Ba  Ba11  1  0.250  0.000  0.900  1.0
  Ir  Ir12  1  0.750  0.500  0.724  1.0
  Ir  Ir13  1  0.750  0.000  0.776  1.0
  Ir  Ir14  1  0.250  0.500  0.276  1.0
  Ir  Ir15  1  0.250  0.000  0.224  1.0
  Ir  Ir16  1  0.588  0.250  0.750  1.0
  Ir  Ir17  1  0.912  0.750  0.750  1.0
  Ir  Ir18  1  0.412  0.750  0.250  1.0
  Ir  Ir19  1  0.088  0.250  0.250  1.0
  N  N20  1  0.899  0.372  0.626  1.0
  N  N21  1  0.601  0.628  0.626  1.0
  N  N22  1  0.899  0.128  0.874  1.0
  N  N23  1  0.601  0.872  0.874  1.0
  N  N24  1  0.101  0.628  0.374  1.0
  N  N25  1  0.399  0.372  0.374  1.0
  N  N26  1  0.101  0.872  0.126  1.0
  N  N27  1  0.399  0.128  0.126  1.0
  N  N28  1  0.514  0.419  0.831  1.0
  N  N29  1  0.986  0.581  0.831  1.0
  N  N30  1  0.514  0.081  0.669  1.0
  N  N31  1  0.986  0.919  0.669  1.0
  N  N32  1  0.486  0.581  0.169  1.0
  N  N33  1  0.014  0.419  0.169  1.0
  N  N34  1  0.486  0.919  0.331  1.0
  N  N35  1  0.014  0.081  0.331  1.0
[/CIF]
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