The crystal structure described by Ca2IrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with five equivalent Ir(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Ir(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form IrN4 tetrahedra that share corners with two equivalent Ir(1)N4 tetrahedra and corners with five equivalent Ca(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ir(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), 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 7-51°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ir(1) atom to form a mixture of corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 7-51°. is represented by the CIF card [CIF]
data_Ca2IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.117
_cell_length_b   10.878
_cell_length_c   11.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   27.231
_symmetry_Int_Tables_number   1
_cell_volume   363.206
_cell_formula_units_Z   4
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  0.452  0.649  1.0
  Ca  Ca1  1  0.000  0.548  0.351  1.0
  Ca  Ca2  1  0.000  0.048  0.149  1.0
  Ca  Ca3  1  0.000  0.952  0.851  1.0
  Ca  Ca4  1  0.000  0.134  0.576  1.0
  Ca  Ca5  1  0.000  0.866  0.424  1.0
  Ca  Ca6  1  0.000  0.366  0.076  1.0
  Ca  Ca7  1  0.000  0.634  0.924  1.0
  Ir  Ir8  1  0.000  0.251  0.849  1.0
  Ir  Ir9  1  0.000  0.749  0.151  1.0
  Ir  Ir10  1  0.000  0.249  0.349  1.0
  Ir  Ir11  1  0.000  0.751  0.651  1.0
  N  N12  1  0.000  0.155  0.979  1.0
  N  N13  1  0.000  0.845  0.021  1.0
  N  N14  1  0.000  0.345  0.479  1.0
  N  N15  1  0.000  0.655  0.521  1.0
  N  N16  1  0.000  0.433  0.858  1.0
  N  N17  1  0.000  0.567  0.142  1.0
  N  N18  1  0.000  0.067  0.358  1.0
  N  N19  1  0.000  0.933  0.642  1.0
  N  N20  1  0.500  0.454  0.750  1.0
  N  N21  1  0.500  0.046  0.250  1.0
  N  N22  1  0.500  0.546  0.250  1.0
  N  N23  1  0.500  0.954  0.750  1.0
[/CIF]
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The crystal structure described by Ca2IrN3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with five equivalent Ir(1)N4 tetrahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, and edges with three equivalent Ca(1)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent N(2), two equivalent N(3), and three equivalent N(1) atoms. Ir(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form IrN4 tetrahedra that share corners with two equivalent Ir(1)N4 tetrahedra and corners with five equivalent Ca(1)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ir(1) atoms. In the second N site, N(1) is bonded to two equivalent Ca(1), three equivalent Ca(2), 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 7-51°. In the third N site, N(2) is bonded to two equivalent Ca(2), three equivalent Ca(1), and one Ir(1) atom to form a mixture of corner and edge-sharing NCa5Ir octahedra. The corner-sharing octahedral tilt angles range from 7-51°. is represented by the CIF card [CIF]
data_Ca2IrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.117
_cell_length_b   10.878
_cell_length_c   11.929
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   27.231
_symmetry_Int_Tables_number   1
_cell_volume   363.206
_cell_formula_units_Z   4
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  0.452  0.649  1.0
  Ca  Ca1  1  0.000  0.548  0.351  1.0
  Ca  Ca2  1  0.000  0.048  0.149  1.0
  Ca  Ca3  1  0.000  0.952  0.851  1.0
  Ca  Ca4  1  0.000  0.134  0.576  1.0
  Ca  Ca5  1  0.000  0.866  0.424  1.0
  Ca  Ca6  1  0.000  0.366  0.076  1.0
  Ca  Ca7  1  0.000  0.634  0.924  1.0
  Ir  Ir8  1  0.000  0.251  0.849  1.0
  Ir  Ir9  1  0.000  0.749  0.151  1.0
  Ir  Ir10  1  0.000  0.249  0.349  1.0
  Ir  Ir11  1  0.000  0.751  0.651  1.0
  N  N12  1  0.000  0.155  0.979  1.0
  N  N13  1  0.000  0.845  0.021  1.0
  N  N14  1  0.000  0.345  0.479  1.0
  N  N15  1  0.000  0.655  0.521  1.0
  N  N16  1  0.000  0.433  0.858  1.0
  N  N17  1  0.000  0.567  0.142  1.0
  N  N18  1  0.000  0.067  0.358  1.0
  N  N19  1  0.000  0.933  0.642  1.0
  N  N20  1  0.500  0.454  0.750  1.0
  N  N21  1  0.500  0.046  0.250  1.0
  N  N22  1  0.500  0.546  0.250  1.0
  N  N23  1  0.500  0.954  0.750  1.0
[/CIF]
.