The material structure described by Ca7IrN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with ten equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with five equivalent Ca(1)N4 trigonal pyramids, edges with five equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Ir(1) atom to form a mixture of face, corner, and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 31-69°. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca7IrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.371
_cell_length_b   9.066
_cell_length_c   9.066
_cell_angle_alpha   80.967
_cell_angle_beta   69.431
_cell_angle_gamma   69.431
_symmetry_Int_Tables_number   1
_cell_volume   458.664
_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  0.276  0.954  0.046  1.0
  Ca  Ca1  1  0.724  0.046  0.954  1.0
  Ca  Ca2  1  0.224  0.454  0.546  1.0
  Ca  Ca3  1  0.776  0.546  0.454  1.0
  Ca  Ca4  1  0.759  0.150  0.590  1.0
  Ca  Ca5  1  0.501  0.590  0.150  1.0
  Ca  Ca6  1  0.741  0.910  0.350  1.0
  Ca  Ca7  1  0.999  0.350  0.910  1.0
  Ca  Ca8  1  0.241  0.850  0.410  1.0
  Ca  Ca9  1  0.499  0.410  0.850  1.0
  Ca  Ca10  1  0.259  0.090  0.650  1.0
  Ca  Ca11  1  0.001  0.650  0.090  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Ir  Ir14  1  0.750  0.250  0.250  1.0
  Ir  Ir15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.003  0.077  0.314  1.0
  N  N17  1  0.606  0.314  0.077  1.0
  N  N18  1  0.497  0.186  0.423  1.0
  N  N19  1  0.894  0.423  0.186  1.0
  N  N20  1  0.997  0.923  0.686  1.0
  N  N21  1  0.394  0.686  0.923  1.0
  N  N22  1  0.503  0.814  0.577  1.0
  N  N23  1  0.106  0.577  0.814  1.0
  N  N24  1  0.894  0.351  0.649  1.0
  N  N25  1  0.106  0.649  0.351  1.0
  N  N26  1  0.606  0.851  0.149  1.0
  N  N27  1  0.394  0.149  0.851  1.0
[/CIF]
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The material structure described by Ca7IrN6 crystallizes in the orthorhombic Ibam space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form CaN4 trigonal pyramids that share corners with ten equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the second Ca site, Ca(2) is bonded to two equivalent N(2) and three equivalent N(1) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with five equivalent Ca(1)N4 trigonal pyramids, edges with five equivalent Ca(2)N5 trigonal bipyramids, and  an edgeedge with one Ca(1)N4 trigonal pyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. Ir(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(1), one Ca(3), three equivalent Ca(2), and one Ir(1) atom to form a mixture of face, corner, and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 31-69°. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1) and four equivalent Ca(2) atoms. is represented by the CIF card [CIF]
data_Ca7IrN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.371
_cell_length_b   9.066
_cell_length_c   9.066
_cell_angle_alpha   80.967
_cell_angle_beta   69.431
_cell_angle_gamma   69.431
_symmetry_Int_Tables_number   1
_cell_volume   458.664
_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  0.276  0.954  0.046  1.0
  Ca  Ca1  1  0.724  0.046  0.954  1.0
  Ca  Ca2  1  0.224  0.454  0.546  1.0
  Ca  Ca3  1  0.776  0.546  0.454  1.0
  Ca  Ca4  1  0.759  0.150  0.590  1.0
  Ca  Ca5  1  0.501  0.590  0.150  1.0
  Ca  Ca6  1  0.741  0.910  0.350  1.0
  Ca  Ca7  1  0.999  0.350  0.910  1.0
  Ca  Ca8  1  0.241  0.850  0.410  1.0
  Ca  Ca9  1  0.499  0.410  0.850  1.0
  Ca  Ca10  1  0.259  0.090  0.650  1.0
  Ca  Ca11  1  0.001  0.650  0.090  1.0
  Ca  Ca12  1  0.250  0.250  0.250  1.0
  Ca  Ca13  1  0.750  0.750  0.750  1.0
  Ir  Ir14  1  0.750  0.250  0.250  1.0
  Ir  Ir15  1  0.250  0.750  0.750  1.0
  N  N16  1  0.003  0.077  0.314  1.0
  N  N17  1  0.606  0.314  0.077  1.0
  N  N18  1  0.497  0.186  0.423  1.0
  N  N19  1  0.894  0.423  0.186  1.0
  N  N20  1  0.997  0.923  0.686  1.0
  N  N21  1  0.394  0.686  0.923  1.0
  N  N22  1  0.503  0.814  0.577  1.0
  N  N23  1  0.106  0.577  0.814  1.0
  N  N24  1  0.894  0.351  0.649  1.0
  N  N25  1  0.106  0.649  0.351  1.0
  N  N26  1  0.606  0.851  0.149  1.0
  N  N27  1  0.394  0.149  0.851  1.0
[/CIF]
.