The material described by Ba2IrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(1), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Ir(1)N4 tetrahedra, edges with three equivalent Ba(2)N7 pentagonal bipyramids, and edges with four equivalent Ir(1)N4 tetrahedra. Ir(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form IrN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Ir(1)N4 tetrahedra, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 9-61°. In the third N site, N(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 18-61°. is represented by the CIF card [CIF]
data_Ba2IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   12.035
_cell_length_c   12.996
_cell_angle_alpha   90.013
_cell_angle_beta   89.988
_cell_angle_gamma   153.307
_symmetry_Int_Tables_number   1
_cell_volume   473.199
_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  0.500  0.059  0.857  1.0
  Ba  Ba1  1  0.500  0.559  0.643  1.0
  Ba  Ba2  1  0.500  0.941  0.143  1.0
  Ba  Ba3  1  0.500  0.441  0.357  1.0
  Ba  Ba4  1  0.500  0.863  0.579  1.0
  Ba  Ba5  1  0.500  0.363  0.921  1.0
  Ba  Ba6  1  0.500  0.137  0.421  1.0
  Ba  Ba7  1  0.500  0.637  0.079  1.0
  Ir  Ir8  1  0.500  0.242  0.663  1.0
  Ir  Ir9  1  0.500  0.741  0.837  1.0
  Ir  Ir10  1  0.500  0.758  0.337  1.0
  Ir  Ir11  1  0.500  0.258  0.163  1.0
  N  N12  1  0.000  0.512  0.750  1.0
  N  N13  1  1.000  0.488  0.250  1.0
  N  N14  1  0.500  0.077  0.638  1.0
  N  N15  1  0.500  0.577  0.862  1.0
  N  N16  1  0.500  0.923  0.362  1.0
  N  N17  1  0.500  0.423  0.138  1.0
  N  N18  1  0.500  0.161  0.049  1.0
  N  N19  1  0.500  0.661  0.451  1.0
  N  N20  1  0.500  0.839  0.951  1.0
  N  N21  1  0.500  0.339  0.549  1.0
  N  N22  1  1.000  0.012  0.750  1.0
  N  N23  1  0.000  0.988  0.250  1.0
[/CIF]
.
The material described by Ba2IrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(3), and three equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(1), two equivalent N(2), and three equivalent N(3) atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent Ba(2)N7 pentagonal bipyramids,  a cornercorner with one Ir(1)N4 tetrahedra, edges with three equivalent Ba(2)N7 pentagonal bipyramids, and edges with four equivalent Ir(1)N4 tetrahedra. Ir(1) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form IrN4 tetrahedra that share  a cornercorner with one Ba(2)N7 pentagonal bipyramid, corners with two equivalent Ir(1)N4 tetrahedra, and edges with four equivalent Ba(2)N7 pentagonal bipyramids. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms. In the second N site, N(2) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 9-61°. In the third N site, N(3) is bonded to two equivalent Ba(1), three equivalent Ba(2), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 18-61°. is represented by the CIF card [CIF]
data_Ba2IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.735
_cell_length_b   12.035
_cell_length_c   12.996
_cell_angle_alpha   90.013
_cell_angle_beta   89.988
_cell_angle_gamma   153.307
_symmetry_Int_Tables_number   1
_cell_volume   473.199
_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  0.500  0.059  0.857  1.0
  Ba  Ba1  1  0.500  0.559  0.643  1.0
  Ba  Ba2  1  0.500  0.941  0.143  1.0
  Ba  Ba3  1  0.500  0.441  0.357  1.0
  Ba  Ba4  1  0.500  0.863  0.579  1.0
  Ba  Ba5  1  0.500  0.363  0.921  1.0
  Ba  Ba6  1  0.500  0.137  0.421  1.0
  Ba  Ba7  1  0.500  0.637  0.079  1.0
  Ir  Ir8  1  0.500  0.242  0.663  1.0
  Ir  Ir9  1  0.500  0.741  0.837  1.0
  Ir  Ir10  1  0.500  0.758  0.337  1.0
  Ir  Ir11  1  0.500  0.258  0.163  1.0
  N  N12  1  0.000  0.512  0.750  1.0
  N  N13  1  1.000  0.488  0.250  1.0
  N  N14  1  0.500  0.077  0.638  1.0
  N  N15  1  0.500  0.577  0.862  1.0
  N  N16  1  0.500  0.923  0.362  1.0
  N  N17  1  0.500  0.423  0.138  1.0
  N  N18  1  0.500  0.161  0.049  1.0
  N  N19  1  0.500  0.661  0.451  1.0
  N  N20  1  0.500  0.839  0.951  1.0
  N  N21  1  0.500  0.339  0.549  1.0
  N  N22  1  1.000  0.012  0.750  1.0
  N  N23  1  0.000  0.988  0.250  1.0
[/CIF]
.