The structure described by Ba3Ir3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. In the second Ir site, Ir(2) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third Ir site, Ir(3) is bonded in a distorted trigonal non-coplanar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ir(1), and one Ir(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(2), and one Ir(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and one Ir(1) atom to form distorted edge-sharing NBa4Ir trigonal bipyramids. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ir(2), and one Ir(3) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ir(1), and one Ir(3) atom. is represented by the CIF card [CIF]
data_Ba3Ir3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.160
_cell_length_b   8.026
_cell_length_c   9.133
_cell_angle_alpha   104.443
_cell_angle_beta   113.545
_cell_angle_gamma   100.040
_symmetry_Int_Tables_number   1
_cell_volume   443.197
_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  0.735  0.430  0.638  1.0
  Ba  Ba1  1  0.265  0.570  0.362  1.0
  Ba  Ba2  1  0.600  0.851  0.853  1.0
  Ba  Ba3  1  0.400  0.149  0.147  1.0
  Ba  Ba4  1  0.751  0.701  0.251  1.0
  Ba  Ba5  1  0.249  0.299  0.749  1.0
  Ir  Ir6  1  0.757  0.314  0.968  1.0
  Ir  Ir7  1  0.243  0.686  0.032  1.0
  Ir  Ir8  1  0.745  0.011  0.581  1.0
  Ir  Ir9  1  0.255  0.989  0.419  1.0
  Ir  Ir10  1  0.036  0.831  0.674  1.0
  Ir  Ir11  1  0.964  0.169  0.326  1.0
  N  N12  1  0.759  0.147  0.791  1.0
  N  N13  1  0.241  0.853  0.209  1.0
  N  N14  1  0.720  0.753  0.593  1.0
  N  N15  1  0.280  0.247  0.407  1.0
  N  N16  1  0.680  0.513  0.917  1.0
  N  N17  1  0.320  0.487  0.083  1.0
  N  N18  1  0.223  0.929  0.594  1.0
  N  N19  1  0.777  0.071  0.406  1.0
  N  N20  1  0.169  0.699  0.813  1.0
  N  N21  1  0.831  0.301  0.187  1.0
[/CIF]
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The structure described by Ba3Ir3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(5) atom. In the second Ir site, Ir(2) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(4) atom. In the third Ir site, Ir(3) is bonded in a distorted trigonal non-coplanar geometry to one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ir(1), and one Ir(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ir(2), and one Ir(3) atom. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and one Ir(1) atom to form distorted edge-sharing NBa4Ir trigonal bipyramids. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ir(2), and one Ir(3) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ir(1), and one Ir(3) atom. is represented by the CIF card [CIF]
data_Ba3Ir3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.160
_cell_length_b   8.026
_cell_length_c   9.133
_cell_angle_alpha   104.443
_cell_angle_beta   113.545
_cell_angle_gamma   100.040
_symmetry_Int_Tables_number   1
_cell_volume   443.197
_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  0.735  0.430  0.638  1.0
  Ba  Ba1  1  0.265  0.570  0.362  1.0
  Ba  Ba2  1  0.600  0.851  0.853  1.0
  Ba  Ba3  1  0.400  0.149  0.147  1.0
  Ba  Ba4  1  0.751  0.701  0.251  1.0
  Ba  Ba5  1  0.249  0.299  0.749  1.0
  Ir  Ir6  1  0.757  0.314  0.968  1.0
  Ir  Ir7  1  0.243  0.686  0.032  1.0
  Ir  Ir8  1  0.745  0.011  0.581  1.0
  Ir  Ir9  1  0.255  0.989  0.419  1.0
  Ir  Ir10  1  0.036  0.831  0.674  1.0
  Ir  Ir11  1  0.964  0.169  0.326  1.0
  N  N12  1  0.759  0.147  0.791  1.0
  N  N13  1  0.241  0.853  0.209  1.0
  N  N14  1  0.720  0.753  0.593  1.0
  N  N15  1  0.280  0.247  0.407  1.0
  N  N16  1  0.680  0.513  0.917  1.0
  N  N17  1  0.320  0.487  0.083  1.0
  N  N18  1  0.223  0.929  0.594  1.0
  N  N19  1  0.777  0.071  0.406  1.0
  N  N20  1  0.169  0.699  0.813  1.0
  N  N21  1  0.831  0.301  0.187  1.0
[/CIF]
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