The material described by Ca4IrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one Ir(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Ir(1), one N(1), two equivalent N(2), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Ir(1), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one N(2), two equivalent N(1), and two equivalent N(4) atoms. Ir(1) is bonded in a 8-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(4), and three equivalent Ca(3) atoms. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one N(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one N(4) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom. In the fourth N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one N(2) atom. is represented by the CIF file [CIF]
data_Ca4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.206
_cell_length_b   3.483
_cell_length_c   15.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.871
_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  0.082  0.250  0.157  1.0
  Ca  Ca1  1  0.582  0.250  0.343  1.0
  Ca  Ca2  1  0.918  0.750  0.843  1.0
  Ca  Ca3  1  0.418  0.750  0.657  1.0
  Ca  Ca4  1  0.829  0.250  0.026  1.0
  Ca  Ca5  1  0.329  0.250  0.474  1.0
  Ca  Ca6  1  0.171  0.750  0.974  1.0
  Ca  Ca7  1  0.671  0.750  0.526  1.0
  Ca  Ca8  1  0.461  0.250  0.897  1.0
  Ca  Ca9  1  0.961  0.250  0.603  1.0
  Ca  Ca10  1  0.539  0.750  0.103  1.0
  Ca  Ca11  1  0.039  0.750  0.397  1.0
  Ca  Ca12  1  0.204  0.250  0.764  1.0
  Ca  Ca13  1  0.704  0.250  0.736  1.0
  Ca  Ca14  1  0.796  0.750  0.236  1.0
  Ca  Ca15  1  0.296  0.750  0.264  1.0
  Ir  Ir16  1  0.321  0.250  0.098  1.0
  Ir  Ir17  1  0.821  0.250  0.402  1.0
  Ir  Ir18  1  0.679  0.750  0.902  1.0
  Ir  Ir19  1  0.179  0.750  0.598  1.0
  N  N20  1  0.697  0.250  0.137  1.0
  N  N21  1  0.197  0.250  0.363  1.0
  N  N22  1  0.303  0.750  0.863  1.0
  N  N23  1  0.803  0.750  0.637  1.0
  N  N24  1  0.074  0.250  0.873  1.0
  N  N25  1  0.574  0.250  0.627  1.0
  N  N26  1  0.926  0.750  0.127  1.0
  N  N27  1  0.426  0.750  0.373  1.0
  N  N28  1  0.997  0.250  0.933  1.0
  N  N29  1  0.497  0.250  0.567  1.0
  N  N30  1  0.003  0.750  0.067  1.0
  N  N31  1  0.503  0.750  0.433  1.0
  N  N32  1  0.636  0.250  0.207  1.0
  N  N33  1  0.136  0.250  0.293  1.0
  N  N34  1  0.364  0.750  0.793  1.0
  N  N35  1  0.864  0.750  0.707  1.0
[/CIF]
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The material described by Ca4IrN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one Ir(1), one N(4), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Ir(1), one N(1), two equivalent N(2), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Ir(1), two equivalent N(1), and two equivalent N(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to two equivalent Ir(1), one N(2), two equivalent N(1), and two equivalent N(4) atoms. Ir(1) is bonded in a 8-coordinate geometry to one Ca(1), two equivalent Ca(2), two equivalent Ca(4), and three equivalent Ca(3) atoms. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Ca(3), two equivalent Ca(4), and one N(1) atom. In the second N site, N(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(3), two equivalent Ca(4), and one N(4) atom. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Ca(4), two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom. In the fourth N site, N(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), three equivalent Ca(2), and one N(2) atom. is represented by the CIF file [CIF]
data_Ca4IrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.206
_cell_length_b   3.483
_cell_length_c   15.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   617.871
_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  0.082  0.250  0.157  1.0
  Ca  Ca1  1  0.582  0.250  0.343  1.0
  Ca  Ca2  1  0.918  0.750  0.843  1.0
  Ca  Ca3  1  0.418  0.750  0.657  1.0
  Ca  Ca4  1  0.829  0.250  0.026  1.0
  Ca  Ca5  1  0.329  0.250  0.474  1.0
  Ca  Ca6  1  0.171  0.750  0.974  1.0
  Ca  Ca7  1  0.671  0.750  0.526  1.0
  Ca  Ca8  1  0.461  0.250  0.897  1.0
  Ca  Ca9  1  0.961  0.250  0.603  1.0
  Ca  Ca10  1  0.539  0.750  0.103  1.0
  Ca  Ca11  1  0.039  0.750  0.397  1.0
  Ca  Ca12  1  0.204  0.250  0.764  1.0
  Ca  Ca13  1  0.704  0.250  0.736  1.0
  Ca  Ca14  1  0.796  0.750  0.236  1.0
  Ca  Ca15  1  0.296  0.750  0.264  1.0
  Ir  Ir16  1  0.321  0.250  0.098  1.0
  Ir  Ir17  1  0.821  0.250  0.402  1.0
  Ir  Ir18  1  0.679  0.750  0.902  1.0
  Ir  Ir19  1  0.179  0.750  0.598  1.0
  N  N20  1  0.697  0.250  0.137  1.0
  N  N21  1  0.197  0.250  0.363  1.0
  N  N22  1  0.303  0.750  0.863  1.0
  N  N23  1  0.803  0.750  0.637  1.0
  N  N24  1  0.074  0.250  0.873  1.0
  N  N25  1  0.574  0.250  0.627  1.0
  N  N26  1  0.926  0.750  0.127  1.0
  N  N27  1  0.426  0.750  0.373  1.0
  N  N28  1  0.997  0.250  0.933  1.0
  N  N29  1  0.497  0.250  0.567  1.0
  N  N30  1  0.003  0.750  0.067  1.0
  N  N31  1  0.503  0.750  0.433  1.0
  N  N32  1  0.636  0.250  0.207  1.0
  N  N33  1  0.136  0.250  0.293  1.0
  N  N34  1  0.364  0.750  0.793  1.0
  N  N35  1  0.864  0.750  0.707  1.0
[/CIF]
.