The compound described by Ca3(IrN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ir(1), and one Ir(2) atom. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Ir(1), and one Ir(2) atom to form a mixture of face, corner, and edge-sharing NCa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 25-73°. is represented by the CIF card [CIF]
data_Ca3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.055
_cell_length_b   9.380
_cell_length_c   9.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.858
_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  0.627  0.163  0.432  1.0
  Ca  Ca1  1  0.873  0.837  0.432  1.0
  Ca  Ca2  1  0.627  0.337  0.068  1.0
  Ca  Ca3  1  0.873  0.663  0.068  1.0
  Ca  Ca4  1  0.373  0.837  0.568  1.0
  Ca  Ca5  1  0.127  0.163  0.568  1.0
  Ca  Ca6  1  0.373  0.663  0.932  1.0
  Ca  Ca7  1  0.127  0.337  0.932  1.0
  Ca  Ca8  1  0.750  0.500  0.388  1.0
  Ca  Ca9  1  0.750  0.000  0.112  1.0
  Ca  Ca10  1  0.250  0.500  0.612  1.0
  Ca  Ca11  1  0.250  0.000  0.888  1.0
  Ir  Ir12  1  0.750  0.500  0.709  1.0
  Ir  Ir13  1  0.750  0.000  0.791  1.0
  Ir  Ir14  1  0.250  0.500  0.291  1.0
  Ir  Ir15  1  0.250  0.000  0.209  1.0
  Ir  Ir16  1  0.562  0.250  0.750  1.0
  Ir  Ir17  1  0.938  0.750  0.750  1.0
  Ir  Ir18  1  0.438  0.750  0.250  1.0
  Ir  Ir19  1  0.062  0.250  0.250  1.0
  N  N20  1  0.901  0.362  0.598  1.0
  N  N21  1  0.599  0.638  0.598  1.0
  N  N22  1  0.901  0.138  0.902  1.0
  N  N23  1  0.599  0.862  0.902  1.0
  N  N24  1  0.099  0.638  0.402  1.0
  N  N25  1  0.401  0.362  0.402  1.0
  N  N26  1  0.099  0.862  0.098  1.0
  N  N27  1  0.401  0.138  0.098  1.0
  N  N28  1  0.491  0.433  0.841  1.0
  N  N29  1  0.009  0.567  0.841  1.0
  N  N30  1  0.491  0.067  0.659  1.0
  N  N31  1  0.009  0.933  0.659  1.0
  N  N32  1  0.509  0.567  0.159  1.0
  N  N33  1  0.991  0.433  0.159  1.0
  N  N34  1  0.509  0.933  0.341  1.0
  N  N35  1  0.991  0.067  0.341  1.0
[/CIF]
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The compound described by Ca3(IrN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ir site, Ir(2) is bonded in a distorted bent 150 degrees geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ir(1), and one Ir(2) atom. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Ir(1), and one Ir(2) atom to form a mixture of face, corner, and edge-sharing NCa4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 25-73°. is represented by the CIF card [CIF]
data_Ca3(IrN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.055
_cell_length_b   9.380
_cell_length_c   9.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.858
_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  0.627  0.163  0.432  1.0
  Ca  Ca1  1  0.873  0.837  0.432  1.0
  Ca  Ca2  1  0.627  0.337  0.068  1.0
  Ca  Ca3  1  0.873  0.663  0.068  1.0
  Ca  Ca4  1  0.373  0.837  0.568  1.0
  Ca  Ca5  1  0.127  0.163  0.568  1.0
  Ca  Ca6  1  0.373  0.663  0.932  1.0
  Ca  Ca7  1  0.127  0.337  0.932  1.0
  Ca  Ca8  1  0.750  0.500  0.388  1.0
  Ca  Ca9  1  0.750  0.000  0.112  1.0
  Ca  Ca10  1  0.250  0.500  0.612  1.0
  Ca  Ca11  1  0.250  0.000  0.888  1.0
  Ir  Ir12  1  0.750  0.500  0.709  1.0
  Ir  Ir13  1  0.750  0.000  0.791  1.0
  Ir  Ir14  1  0.250  0.500  0.291  1.0
  Ir  Ir15  1  0.250  0.000  0.209  1.0
  Ir  Ir16  1  0.562  0.250  0.750  1.0
  Ir  Ir17  1  0.938  0.750  0.750  1.0
  Ir  Ir18  1  0.438  0.750  0.250  1.0
  Ir  Ir19  1  0.062  0.250  0.250  1.0
  N  N20  1  0.901  0.362  0.598  1.0
  N  N21  1  0.599  0.638  0.598  1.0
  N  N22  1  0.901  0.138  0.902  1.0
  N  N23  1  0.599  0.862  0.902  1.0
  N  N24  1  0.099  0.638  0.402  1.0
  N  N25  1  0.401  0.362  0.402  1.0
  N  N26  1  0.099  0.862  0.098  1.0
  N  N27  1  0.401  0.138  0.098  1.0
  N  N28  1  0.491  0.433  0.841  1.0
  N  N29  1  0.009  0.567  0.841  1.0
  N  N30  1  0.491  0.067  0.659  1.0
  N  N31  1  0.009  0.933  0.659  1.0
  N  N32  1  0.509  0.567  0.159  1.0
  N  N33  1  0.991  0.433  0.159  1.0
  N  N34  1  0.509  0.933  0.341  1.0
  N  N35  1  0.991  0.067  0.341  1.0
[/CIF]
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