The material structure described by Ba4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. In the third Ba site, Ba(3) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted rectangular see-saw-like geometry to one N(2), one N(4), and two equivalent N(1) atoms. Ir(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 34-66°. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 37-66°. In the third N site, N(3) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 34-65°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.466
_cell_length_b   6.976
_cell_length_c   9.826
_cell_angle_alpha   74.490
_cell_angle_beta   68.005
_cell_angle_gamma   68.062
_symmetry_Int_Tables_number   1
_cell_volume   435.285
_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  0.808  0.611  0.157  1.0
  Ba  Ba1  1  0.192  0.389  0.843  1.0
  Ba  Ba2  1  0.693  0.187  0.026  1.0
  Ba  Ba3  1  0.307  0.813  0.974  1.0
  Ba  Ba4  1  0.768  0.454  0.640  1.0
  Ba  Ba5  1  0.232  0.546  0.360  1.0
  Ba  Ba6  1  0.233  0.941  0.558  1.0
  Ba  Ba7  1  0.767  0.059  0.442  1.0
  Ir  Ir8  1  0.801  0.829  0.790  1.0
  Ir  Ir9  1  0.199  0.171  0.210  1.0
  N  N10  1  0.988  0.717  0.600  1.0
  N  N11  1  0.012  0.283  0.400  1.0
  N  N12  1  0.002  0.836  0.869  1.0
  N  N13  1  0.998  0.164  0.131  1.0
  N  N14  1  0.740  0.570  0.901  1.0
  N  N15  1  0.260  0.430  0.099  1.0
  N  N16  1  0.407  0.928  0.229  1.0
  N  N17  1  0.593  0.072  0.771  1.0
[/CIF]
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The material structure described by Ba4IrN4 crystallizes in the triclinic P-1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms. In the third Ba site, Ba(3) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Ba site, Ba(4) is bonded in a distorted rectangular see-saw-like geometry to one N(2), one N(4), and two equivalent N(1) atoms. Ir(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), two equivalent Ba(3), two equivalent Ba(4), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 34-66°. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 37-66°. In the third N site, N(3) is bonded to one Ba(3), two equivalent Ba(1), two equivalent Ba(2), and one Ir(1) atom to form a mixture of distorted corner, edge, and face-sharing NBa5Ir octahedra. The corner-sharing octahedral tilt angles range from 34-65°. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Ir(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.466
_cell_length_b   6.976
_cell_length_c   9.826
_cell_angle_alpha   74.490
_cell_angle_beta   68.005
_cell_angle_gamma   68.062
_symmetry_Int_Tables_number   1
_cell_volume   435.285
_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  0.808  0.611  0.157  1.0
  Ba  Ba1  1  0.192  0.389  0.843  1.0
  Ba  Ba2  1  0.693  0.187  0.026  1.0
  Ba  Ba3  1  0.307  0.813  0.974  1.0
  Ba  Ba4  1  0.768  0.454  0.640  1.0
  Ba  Ba5  1  0.232  0.546  0.360  1.0
  Ba  Ba6  1  0.233  0.941  0.558  1.0
  Ba  Ba7  1  0.767  0.059  0.442  1.0
  Ir  Ir8  1  0.801  0.829  0.790  1.0
  Ir  Ir9  1  0.199  0.171  0.210  1.0
  N  N10  1  0.988  0.717  0.600  1.0
  N  N11  1  0.012  0.283  0.400  1.0
  N  N12  1  0.002  0.836  0.869  1.0
  N  N13  1  0.998  0.164  0.131  1.0
  N  N14  1  0.740  0.570  0.901  1.0
  N  N15  1  0.260  0.430  0.099  1.0
  N  N16  1  0.407  0.928  0.229  1.0
  N  N17  1  0.593  0.072  0.771  1.0
[/CIF]
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