The material structure described by Ca5(IrN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Ir(1) atom. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ir(1) atom to form a mixture of distorted corner, face, and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 13-69°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 13-69°. is represented by the CIF card [CIF]
data_Ca5(IrN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.051
_cell_length_b   6.727
_cell_length_c   12.461
_cell_angle_alpha   90.000
_cell_angle_beta   101.552
_cell_angle_gamma   123.773
_symmetry_Int_Tables_number   1
_cell_volume   409.223
_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
  Ca  Ca0  1  0.000  0.374  0.750  1.0
  Ca  Ca1  1  0.000  0.626  0.250  1.0
  Ca  Ca2  1  0.119  0.803  0.001  1.0
  Ca  Ca3  1  0.881  0.683  0.499  1.0
  Ca  Ca4  1  0.881  0.197  0.999  1.0
  Ca  Ca5  1  0.119  0.317  0.501  1.0
  Ca  Ca6  1  0.323  0.039  0.724  1.0
  Ca  Ca7  1  0.677  0.716  0.776  1.0
  Ca  Ca8  1  0.677  0.961  0.276  1.0
  Ca  Ca9  1  0.323  0.284  0.224  1.0
  Ir  Ir10  1  0.536  0.834  0.553  1.0
  Ir  Ir11  1  0.464  0.298  0.947  1.0
  Ir  Ir12  1  0.464  0.166  0.447  1.0
  Ir  Ir13  1  0.536  0.702  0.053  1.0
  N  N14  1  0.268  0.673  0.640  1.0
  N  N15  1  0.732  0.405  0.860  1.0
  N  N16  1  0.732  0.327  0.360  1.0
  N  N17  1  0.268  0.595  0.140  1.0
  N  N18  1  0.582  0.285  0.595  1.0
  N  N19  1  0.418  0.703  0.905  1.0
  N  N20  1  0.418  0.715  0.405  1.0
  N  N21  1  0.582  0.297  0.095  1.0
  N  N22  1  0.912  0.996  0.627  1.0
  N  N23  1  0.088  0.083  0.873  1.0
  N  N24  1  0.088  0.004  0.373  1.0
  N  N25  1  0.912  0.917  0.127  1.0
[/CIF]
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The material structure described by Ca5(IrN3)2 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Ir(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and one Ir(1) atom. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ir(1) atom to form a mixture of distorted corner, face, and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 13-69°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Ir(1) atom to form a mixture of distorted corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 13-69°. is represented by the CIF card [CIF]
data_Ca5(IrN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.051
_cell_length_b   6.727
_cell_length_c   12.461
_cell_angle_alpha   90.000
_cell_angle_beta   101.552
_cell_angle_gamma   123.773
_symmetry_Int_Tables_number   1
_cell_volume   409.223
_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
  Ca  Ca0  1  0.000  0.374  0.750  1.0
  Ca  Ca1  1  0.000  0.626  0.250  1.0
  Ca  Ca2  1  0.119  0.803  0.001  1.0
  Ca  Ca3  1  0.881  0.683  0.499  1.0
  Ca  Ca4  1  0.881  0.197  0.999  1.0
  Ca  Ca5  1  0.119  0.317  0.501  1.0
  Ca  Ca6  1  0.323  0.039  0.724  1.0
  Ca  Ca7  1  0.677  0.716  0.776  1.0
  Ca  Ca8  1  0.677  0.961  0.276  1.0
  Ca  Ca9  1  0.323  0.284  0.224  1.0
  Ir  Ir10  1  0.536  0.834  0.553  1.0
  Ir  Ir11  1  0.464  0.298  0.947  1.0
  Ir  Ir12  1  0.464  0.166  0.447  1.0
  Ir  Ir13  1  0.536  0.702  0.053  1.0
  N  N14  1  0.268  0.673  0.640  1.0
  N  N15  1  0.732  0.405  0.860  1.0
  N  N16  1  0.732  0.327  0.360  1.0
  N  N17  1  0.268  0.595  0.140  1.0
  N  N18  1  0.582  0.285  0.595  1.0
  N  N19  1  0.418  0.703  0.905  1.0
  N  N20  1  0.418  0.715  0.405  1.0
  N  N21  1  0.582  0.297  0.095  1.0
  N  N22  1  0.912  0.996  0.627  1.0
  N  N23  1  0.088  0.083  0.873  1.0
  N  N24  1  0.088  0.004  0.373  1.0
  N  N25  1  0.912  0.917  0.127  1.0
[/CIF]
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