The material described by Ba3(IrN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted edge-sharing BaN6 octahedra. Ir(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Ir(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Ba3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.742
_cell_length_b   9.711
_cell_length_c   5.830
_cell_angle_alpha   90.000
_cell_angle_beta   93.141
_cell_angle_gamma   128.842
_symmetry_Int_Tables_number   1
_cell_volume   340.583
_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
  Ba  Ba0  1  0.241  0.968  0.060  1.0
  Ba  Ba1  1  0.759  0.727  0.440  1.0
  Ba  Ba2  1  0.759  0.032  0.940  1.0
  Ba  Ba3  1  0.241  0.273  0.560  1.0
  Ba  Ba4  1  0.000  0.587  0.750  1.0
  Ba  Ba5  1  0.000  0.413  0.250  1.0
  Ir  Ir6  1  0.527  0.146  0.581  1.0
  Ir  Ir7  1  0.473  0.619  0.919  1.0
  Ir  Ir8  1  0.473  0.854  0.419  1.0
  Ir  Ir9  1  0.527  0.381  0.081  1.0
  N  N10  1  0.235  0.928  0.553  1.0
  N  N11  1  0.765  0.693  0.947  1.0
  N  N12  1  0.765  0.072  0.447  1.0
  N  N13  1  0.235  0.307  0.053  1.0
  N  N14  1  0.638  0.267  0.909  1.0
  N  N15  1  0.362  0.629  0.591  1.0
  N  N16  1  0.362  0.733  0.091  1.0
  N  N17  1  0.638  0.371  0.409  1.0
[/CIF]
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The material described by Ba3(IrN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ba site, Ba(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted edge-sharing BaN6 octahedra. Ir(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 7-coordinate geometry to one Ba(2), four equivalent Ba(1), and two equivalent Ir(1) atoms. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Ba3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.742
_cell_length_b   9.711
_cell_length_c   5.830
_cell_angle_alpha   90.000
_cell_angle_beta   93.141
_cell_angle_gamma   128.842
_symmetry_Int_Tables_number   1
_cell_volume   340.583
_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
  Ba  Ba0  1  0.241  0.968  0.060  1.0
  Ba  Ba1  1  0.759  0.727  0.440  1.0
  Ba  Ba2  1  0.759  0.032  0.940  1.0
  Ba  Ba3  1  0.241  0.273  0.560  1.0
  Ba  Ba4  1  0.000  0.587  0.750  1.0
  Ba  Ba5  1  0.000  0.413  0.250  1.0
  Ir  Ir6  1  0.527  0.146  0.581  1.0
  Ir  Ir7  1  0.473  0.619  0.919  1.0
  Ir  Ir8  1  0.473  0.854  0.419  1.0
  Ir  Ir9  1  0.527  0.381  0.081  1.0
  N  N10  1  0.235  0.928  0.553  1.0
  N  N11  1  0.765  0.693  0.947  1.0
  N  N12  1  0.765  0.072  0.447  1.0
  N  N13  1  0.235  0.307  0.053  1.0
  N  N14  1  0.638  0.267  0.909  1.0
  N  N15  1  0.362  0.629  0.591  1.0
  N  N16  1  0.362  0.733  0.091  1.0
  N  N17  1  0.638  0.371  0.409  1.0
[/CIF]
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