The material structure described by Ca3Ir3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(4) atom. In the third Ir site, Ir(3) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ir(1), one Ir(2), and one Ir(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ir(2), and one Ir(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent Ir(1) atoms to form edge-sharing NCa3Ir2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ir(2), and one Ir(3) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ir(1), and one Ir(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Ir3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.640
_cell_length_b   6.660
_cell_length_c   8.171
_cell_angle_alpha   106.103
_cell_angle_beta   108.048
_cell_angle_gamma   76.532
_symmetry_Int_Tables_number   1
_cell_volume   325.780
_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  0.935  0.358  0.610  1.0
  Ca  Ca1  1  0.065  0.642  0.390  1.0
  Ca  Ca2  1  0.642  0.829  0.849  1.0
  Ca  Ca3  1  0.358  0.171  0.151  1.0
  Ca  Ca4  1  0.563  0.654  0.212  1.0
  Ca  Ca5  1  0.437  0.346  0.788  1.0
  Ir  Ir6  1  0.893  0.353  0.970  1.0
  Ir  Ir7  1  0.107  0.647  0.030  1.0
  Ir  Ir8  1  0.715  0.001  0.543  1.0
  Ir  Ir9  1  0.285  0.999  0.457  1.0
  Ir  Ir10  1  0.100  0.836  0.763  1.0
  Ir  Ir11  1  0.900  0.164  0.237  1.0
  N  N12  1  0.847  0.062  0.806  1.0
  N  N13  1  0.153  0.938  0.194  1.0
  N  N14  1  0.822  0.713  0.596  1.0
  N  N15  1  0.178  0.287  0.404  1.0
  N  N16  1  0.843  0.656  0.103  1.0
  N  N17  1  0.157  0.344  0.897  1.0
  N  N18  1  0.286  0.890  0.641  1.0
  N  N19  1  0.714  0.110  0.359  1.0
  N  N20  1  0.340  0.723  0.934  1.0
  N  N21  1  0.660  0.277  0.066  1.0
[/CIF]
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The material structure described by Ca3Ir3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one N(2), one N(3), and two equivalent N(5) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(5), and two equivalent N(3) atoms. In the second Ir site, Ir(2) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one N(4) atom. In the third Ir site, Ir(3) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(4), and one N(5) atom. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(2), one Ir(1), one Ir(2), and one Ir(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), one Ir(2), and one Ir(3) atom. In the third N site, N(3) is bonded to one Ca(1), one Ca(2), one Ca(3), and two equivalent Ir(1) atoms to form edge-sharing NCa3Ir2 trigonal bipyramids. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ir(2), and one Ir(3) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), one Ir(1), and one Ir(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Ir3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.640
_cell_length_b   6.660
_cell_length_c   8.171
_cell_angle_alpha   106.103
_cell_angle_beta   108.048
_cell_angle_gamma   76.532
_symmetry_Int_Tables_number   1
_cell_volume   325.780
_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  0.935  0.358  0.610  1.0
  Ca  Ca1  1  0.065  0.642  0.390  1.0
  Ca  Ca2  1  0.642  0.829  0.849  1.0
  Ca  Ca3  1  0.358  0.171  0.151  1.0
  Ca  Ca4  1  0.563  0.654  0.212  1.0
  Ca  Ca5  1  0.437  0.346  0.788  1.0
  Ir  Ir6  1  0.893  0.353  0.970  1.0
  Ir  Ir7  1  0.107  0.647  0.030  1.0
  Ir  Ir8  1  0.715  0.001  0.543  1.0
  Ir  Ir9  1  0.285  0.999  0.457  1.0
  Ir  Ir10  1  0.100  0.836  0.763  1.0
  Ir  Ir11  1  0.900  0.164  0.237  1.0
  N  N12  1  0.847  0.062  0.806  1.0
  N  N13  1  0.153  0.938  0.194  1.0
  N  N14  1  0.822  0.713  0.596  1.0
  N  N15  1  0.178  0.287  0.404  1.0
  N  N16  1  0.843  0.656  0.103  1.0
  N  N17  1  0.157  0.344  0.897  1.0
  N  N18  1  0.286  0.890  0.641  1.0
  N  N19  1  0.714  0.110  0.359  1.0
  N  N20  1  0.340  0.723  0.934  1.0
  N  N21  1  0.660  0.277  0.066  1.0
[/CIF]
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