The crystal structure described by Ca5(RhN3)2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Rh(1) is bonded in a 3-coordinate geometry to one N(1), one N(3), and two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Rh(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Rh(1) atom to form a mixture of distorted edge, corner, and face-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 16-67°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Rh(1) atom to form a mixture of distorted edge and corner-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 16-67°. is represented by the CIF file [CIF]
data_Ca5(RhN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.032
_cell_length_b   6.534
_cell_length_c   12.563
_cell_angle_alpha   90.000
_cell_angle_beta   101.248
_cell_angle_gamma   122.794
_symmetry_Int_Tables_number   1
_cell_volume   404.879
_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  0.000  0.359  0.750  1.0
  Ca  Ca1  1  0.000  0.641  0.250  1.0
  Ca  Ca2  1  0.110  0.797  0.001  1.0
  Ca  Ca3  1  0.890  0.687  0.499  1.0
  Ca  Ca4  1  0.890  0.203  0.999  1.0
  Ca  Ca5  1  0.110  0.313  0.501  1.0
  Ca  Ca6  1  0.321  0.036  0.726  1.0
  Ca  Ca7  1  0.679  0.715  0.774  1.0
  Ca  Ca8  1  0.679  0.964  0.274  1.0
  Ca  Ca9  1  0.321  0.285  0.226  1.0
  Rh  Rh10  1  0.538  0.846  0.556  1.0
  Rh  Rh11  1  0.462  0.308  0.944  1.0
  Rh  Rh12  1  0.462  0.154  0.444  1.0
  Rh  Rh13  1  0.538  0.692  0.056  1.0
  N  N14  1  0.274  0.666  0.645  1.0
  N  N15  1  0.726  0.392  0.855  1.0
  N  N16  1  0.726  0.334  0.355  1.0
  N  N17  1  0.274  0.608  0.145  1.0
  N  N18  1  0.586  0.257  0.591  1.0
  N  N19  1  0.414  0.671  0.909  1.0
  N  N20  1  0.414  0.743  0.409  1.0
  N  N21  1  0.586  0.329  0.091  1.0
  N  N22  1  0.914  0.988  0.629  1.0
  N  N23  1  0.086  0.074  0.871  1.0
  N  N24  1  0.086  0.012  0.371  1.0
  N  N25  1  0.914  0.926  0.129  1.0
[/CIF]
.
The crystal structure described by Ca5(RhN3)2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(3) atoms. Rh(1) is bonded in a 3-coordinate geometry to one N(1), one N(3), and two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Rh(1) atoms. In the second N site, N(3) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Rh(1) atom to form a mixture of distorted edge, corner, and face-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 16-67°. In the third N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(3), and one Rh(1) atom to form a mixture of distorted edge and corner-sharing NCa5Rh octahedra. The corner-sharing octahedral tilt angles range from 16-67°. is represented by the CIF file [CIF]
data_Ca5(RhN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.032
_cell_length_b   6.534
_cell_length_c   12.563
_cell_angle_alpha   90.000
_cell_angle_beta   101.248
_cell_angle_gamma   122.794
_symmetry_Int_Tables_number   1
_cell_volume   404.879
_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  0.000  0.359  0.750  1.0
  Ca  Ca1  1  0.000  0.641  0.250  1.0
  Ca  Ca2  1  0.110  0.797  0.001  1.0
  Ca  Ca3  1  0.890  0.687  0.499  1.0
  Ca  Ca4  1  0.890  0.203  0.999  1.0
  Ca  Ca5  1  0.110  0.313  0.501  1.0
  Ca  Ca6  1  0.321  0.036  0.726  1.0
  Ca  Ca7  1  0.679  0.715  0.774  1.0
  Ca  Ca8  1  0.679  0.964  0.274  1.0
  Ca  Ca9  1  0.321  0.285  0.226  1.0
  Rh  Rh10  1  0.538  0.846  0.556  1.0
  Rh  Rh11  1  0.462  0.308  0.944  1.0
  Rh  Rh12  1  0.462  0.154  0.444  1.0
  Rh  Rh13  1  0.538  0.692  0.056  1.0
  N  N14  1  0.274  0.666  0.645  1.0
  N  N15  1  0.726  0.392  0.855  1.0
  N  N16  1  0.726  0.334  0.355  1.0
  N  N17  1  0.274  0.608  0.145  1.0
  N  N18  1  0.586  0.257  0.591  1.0
  N  N19  1  0.414  0.671  0.909  1.0
  N  N20  1  0.414  0.743  0.409  1.0
  N  N21  1  0.586  0.329  0.091  1.0
  N  N22  1  0.914  0.988  0.629  1.0
  N  N23  1  0.086  0.074  0.871  1.0
  N  N24  1  0.086  0.012  0.371  1.0
  N  N25  1  0.914  0.926  0.129  1.0
[/CIF]
.