The material described by Ca4RhN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(3) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent N(2)Ca5N octahedra and edges with four equivalent Ca(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 107°. In the second Ca site, Ca(2) is bonded in a distorted water-like geometry to one N(1) and one N(3) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Rh(1), one N(2), one N(3), and two equivalent N(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(4) atoms. Rh(1) is bonded in a distorted single-bond geometry to three equivalent Ca(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Ca(4), one Rh(1), and one N(1) atom. In the second N site, N(1) is bonded in a 4-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 to one Ca(3), one Ca(4), three equivalent Ca(1), and one N(3) atom to form distorted NCa5N octahedra that share corners with two equivalent N(2)Ca5N octahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, and edges with two equivalent N(2)Ca5N octahedra. The corner-sharing octahedral tilt angles are 35°. In the fourth N site, N(3) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and one N(2) atom. is represented by the CIF file [CIF]
data_Ca4RhN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.176
_cell_length_b   4.553
_cell_length_c   11.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.124
_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  0.059  0.250  0.090  1.0
  Ca  Ca1  1  0.559  0.250  0.410  1.0
  Ca  Ca2  1  0.941  0.750  0.910  1.0
  Ca  Ca3  1  0.441  0.750  0.590  1.0
  Ca  Ca4  1  0.711  0.250  0.996  1.0
  Ca  Ca5  1  0.211  0.250  0.504  1.0
  Ca  Ca6  1  0.289  0.750  0.004  1.0
  Ca  Ca7  1  0.789  0.750  0.496  1.0
  Ca  Ca8  1  0.421  0.250  0.820  1.0
  Ca  Ca9  1  0.921  0.250  0.680  1.0
  Ca  Ca10  1  0.579  0.750  0.180  1.0
  Ca  Ca11  1  0.079  0.750  0.320  1.0
  Ca  Ca12  1  0.154  0.250  0.792  1.0
  Ca  Ca13  1  0.654  0.250  0.708  1.0
  Ca  Ca14  1  0.846  0.750  0.208  1.0
  Ca  Ca15  1  0.346  0.750  0.292  1.0
  Rh  Rh16  1  0.433  0.250  0.087  1.0
  Rh  Rh17  1  0.933  0.250  0.413  1.0
  Rh  Rh18  1  0.567  0.750  0.913  1.0
  Rh  Rh19  1  0.067  0.750  0.587  1.0
  N  N20  1  0.756  0.250  0.207  1.0
  N  N21  1  0.256  0.250  0.293  1.0
  N  N22  1  0.244  0.750  0.793  1.0
  N  N23  1  0.744  0.750  0.707  1.0
  N  N24  1  0.993  0.250  0.879  1.0
  N  N25  1  0.493  0.250  0.621  1.0
  N  N26  1  0.007  0.750  0.121  1.0
  N  N27  1  0.507  0.750  0.379  1.0
  N  N28  1  0.881  0.250  0.910  1.0
  N  N29  1  0.381  0.250  0.590  1.0
  N  N30  1  0.119  0.750  0.090  1.0
  N  N31  1  0.619  0.750  0.410  1.0
  N  N32  1  0.811  0.250  0.305  1.0
  N  N33  1  0.311  0.250  0.195  1.0
  N  N34  1  0.189  0.750  0.695  1.0
  N  N35  1  0.689  0.750  0.805  1.0
[/CIF]
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The material described by Ca4RhN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(3) and three equivalent N(2) atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent N(2)Ca5N octahedra and edges with four equivalent Ca(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 107°. In the second Ca site, Ca(2) is bonded in a distorted water-like geometry to one N(1) and one N(3) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to three equivalent Rh(1), one N(2), one N(3), and two equivalent N(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(4) atoms. Rh(1) is bonded in a distorted single-bond geometry to three equivalent Ca(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Ca(4), one Rh(1), and one N(1) atom. In the second N site, N(1) is bonded in a 4-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 to one Ca(3), one Ca(4), three equivalent Ca(1), and one N(3) atom to form distorted NCa5N octahedra that share corners with two equivalent N(2)Ca5N octahedra, corners with two equivalent Ca(1)N5 trigonal bipyramids, and edges with two equivalent N(2)Ca5N octahedra. The corner-sharing octahedral tilt angles are 35°. In the fourth N site, N(3) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent Ca(1), and one N(2) atom. is represented by the CIF file [CIF]
data_Ca4RhN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.176
_cell_length_b   4.553
_cell_length_c   11.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   613.124
_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  0.059  0.250  0.090  1.0
  Ca  Ca1  1  0.559  0.250  0.410  1.0
  Ca  Ca2  1  0.941  0.750  0.910  1.0
  Ca  Ca3  1  0.441  0.750  0.590  1.0
  Ca  Ca4  1  0.711  0.250  0.996  1.0
  Ca  Ca5  1  0.211  0.250  0.504  1.0
  Ca  Ca6  1  0.289  0.750  0.004  1.0
  Ca  Ca7  1  0.789  0.750  0.496  1.0
  Ca  Ca8  1  0.421  0.250  0.820  1.0
  Ca  Ca9  1  0.921  0.250  0.680  1.0
  Ca  Ca10  1  0.579  0.750  0.180  1.0
  Ca  Ca11  1  0.079  0.750  0.320  1.0
  Ca  Ca12  1  0.154  0.250  0.792  1.0
  Ca  Ca13  1  0.654  0.250  0.708  1.0
  Ca  Ca14  1  0.846  0.750  0.208  1.0
  Ca  Ca15  1  0.346  0.750  0.292  1.0
  Rh  Rh16  1  0.433  0.250  0.087  1.0
  Rh  Rh17  1  0.933  0.250  0.413  1.0
  Rh  Rh18  1  0.567  0.750  0.913  1.0
  Rh  Rh19  1  0.067  0.750  0.587  1.0
  N  N20  1  0.756  0.250  0.207  1.0
  N  N21  1  0.256  0.250  0.293  1.0
  N  N22  1  0.244  0.750  0.793  1.0
  N  N23  1  0.744  0.750  0.707  1.0
  N  N24  1  0.993  0.250  0.879  1.0
  N  N25  1  0.493  0.250  0.621  1.0
  N  N26  1  0.007  0.750  0.121  1.0
  N  N27  1  0.507  0.750  0.379  1.0
  N  N28  1  0.881  0.250  0.910  1.0
  N  N29  1  0.381  0.250  0.590  1.0
  N  N30  1  0.119  0.750  0.090  1.0
  N  N31  1  0.619  0.750  0.410  1.0
  N  N32  1  0.811  0.250  0.305  1.0
  N  N33  1  0.311  0.250  0.195  1.0
  N  N34  1  0.189  0.750  0.695  1.0
  N  N35  1  0.689  0.750  0.805  1.0
[/CIF]
.