The structure described by Ca4RuN4 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 Ru(1), one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(4), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to three equivalent Ru(1), one N(2), and one N(4) atom. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. Ru(1) is bonded in a 1-coordinate geometry to one Ca(1), 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 3-coordinate geometry to one Ca(3), two equivalent Ca(2), one Ru(1), and one N(1) atom. In the second N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(4), and one N(4) atom to form a mixture of edge and corner-sharing NCa5N octahedra. The corner-sharing octahedral tilt angles are 8°. In the third N site, N(2) is bonded in a 7-coordinate geometry to one Ca(3), 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 to two equivalent Ca(1), three equivalent Ca(2), and one N(2) atom to form a mixture of edge and corner-sharing NCa5N octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF card [CIF]
data_Ca4RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.528
_cell_length_b   3.526
_cell_length_c   15.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   616.224
_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  0.986  0.250  0.184  1.0
  Ca  Ca1  1  0.486  0.250  0.316  1.0
  Ca  Ca2  1  0.014  0.750  0.816  1.0
  Ca  Ca3  1  0.514  0.750  0.684  1.0
  Ca  Ca4  1  0.872  0.250  0.982  1.0
  Ca  Ca5  1  0.372  0.250  0.518  1.0
  Ca  Ca6  1  0.128  0.750  0.018  1.0
  Ca  Ca7  1  0.628  0.750  0.482  1.0
  Ca  Ca8  1  0.378  0.250  0.942  1.0
  Ca  Ca9  1  0.878  0.250  0.558  1.0
  Ca  Ca10  1  0.622  0.750  0.058  1.0
  Ca  Ca11  1  0.122  0.750  0.442  1.0
  Ca  Ca12  1  0.242  0.250  0.731  1.0
  Ca  Ca13  1  0.742  0.250  0.769  1.0
  Ca  Ca14  1  0.758  0.750  0.269  1.0
  Ca  Ca15  1  0.258  0.750  0.231  1.0
  Ru  Ru16  1  0.431  0.250  0.131  1.0
  Ru  Ru17  1  0.931  0.250  0.369  1.0
  Ru  Ru18  1  0.569  0.750  0.869  1.0
  Ru  Ru19  1  0.069  0.750  0.631  1.0
  N  N20  1  0.679  0.250  0.367  1.0
  N  N21  1  0.179  0.250  0.133  1.0
  N  N22  1  0.321  0.750  0.633  1.0
  N  N23  1  0.821  0.750  0.867  1.0
  N  N24  1  0.160  0.250  0.880  1.0
  N  N25  1  0.660  0.250  0.620  1.0
  N  N26  1  0.840  0.750  0.120  1.0
  N  N27  1  0.340  0.750  0.380  1.0
  N  N28  1  0.056  0.250  0.920  1.0
  N  N29  1  0.556  0.250  0.580  1.0
  N  N30  1  0.944  0.750  0.080  1.0
  N  N31  1  0.444  0.750  0.420  1.0
  N  N32  1  0.775  0.250  0.414  1.0
  N  N33  1  0.275  0.250  0.086  1.0
  N  N34  1  0.225  0.750  0.586  1.0
  N  N35  1  0.725  0.750  0.914  1.0
[/CIF]
.
The structure described by Ca4RuN4 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 Ru(1), one N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to two equivalent N(1), two equivalent N(2), two equivalent N(4), and three equivalent N(3) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to three equivalent Ru(1), one N(2), and one N(4) atom. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(2) and two equivalent N(1) atoms. Ru(1) is bonded in a 1-coordinate geometry to one Ca(1), 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 3-coordinate geometry to one Ca(3), two equivalent Ca(2), one Ru(1), and one N(1) atom. In the second N site, N(1) is bonded to one Ca(1), two equivalent Ca(2), two equivalent Ca(4), and one N(4) atom to form a mixture of edge and corner-sharing NCa5N octahedra. The corner-sharing octahedral tilt angles are 8°. In the third N site, N(2) is bonded in a 7-coordinate geometry to one Ca(3), 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 to two equivalent Ca(1), three equivalent Ca(2), and one N(2) atom to form a mixture of edge and corner-sharing NCa5N octahedra. The corner-sharing octahedral tilt angles are 8°. is represented by the CIF card [CIF]
data_Ca4RuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.528
_cell_length_b   3.526
_cell_length_c   15.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   616.224
_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  0.986  0.250  0.184  1.0
  Ca  Ca1  1  0.486  0.250  0.316  1.0
  Ca  Ca2  1  0.014  0.750  0.816  1.0
  Ca  Ca3  1  0.514  0.750  0.684  1.0
  Ca  Ca4  1  0.872  0.250  0.982  1.0
  Ca  Ca5  1  0.372  0.250  0.518  1.0
  Ca  Ca6  1  0.128  0.750  0.018  1.0
  Ca  Ca7  1  0.628  0.750  0.482  1.0
  Ca  Ca8  1  0.378  0.250  0.942  1.0
  Ca  Ca9  1  0.878  0.250  0.558  1.0
  Ca  Ca10  1  0.622  0.750  0.058  1.0
  Ca  Ca11  1  0.122  0.750  0.442  1.0
  Ca  Ca12  1  0.242  0.250  0.731  1.0
  Ca  Ca13  1  0.742  0.250  0.769  1.0
  Ca  Ca14  1  0.758  0.750  0.269  1.0
  Ca  Ca15  1  0.258  0.750  0.231  1.0
  Ru  Ru16  1  0.431  0.250  0.131  1.0
  Ru  Ru17  1  0.931  0.250  0.369  1.0
  Ru  Ru18  1  0.569  0.750  0.869  1.0
  Ru  Ru19  1  0.069  0.750  0.631  1.0
  N  N20  1  0.679  0.250  0.367  1.0
  N  N21  1  0.179  0.250  0.133  1.0
  N  N22  1  0.321  0.750  0.633  1.0
  N  N23  1  0.821  0.750  0.867  1.0
  N  N24  1  0.160  0.250  0.880  1.0
  N  N25  1  0.660  0.250  0.620  1.0
  N  N26  1  0.840  0.750  0.120  1.0
  N  N27  1  0.340  0.750  0.380  1.0
  N  N28  1  0.056  0.250  0.920  1.0
  N  N29  1  0.556  0.250  0.580  1.0
  N  N30  1  0.944  0.750  0.080  1.0
  N  N31  1  0.444  0.750  0.420  1.0
  N  N32  1  0.775  0.250  0.414  1.0
  N  N33  1  0.275  0.250  0.086  1.0
  N  N34  1  0.225  0.750  0.586  1.0
  N  N35  1  0.725  0.750  0.914  1.0
[/CIF]
.