The compound described by Ca3(RuN2)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 Ru sites. In the first Ru site, Ru(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ru site, Ru(2) is bonded in a 4-coordinate 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 Ru(1), and one Ru(2) atom. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted corner, face, and edge-sharing NCa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 36-78°. is represented by the CIF card [CIF]
data_Ca3(RuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   10.245
_cell_length_c   8.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.246
_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  0.624  0.154  0.423  1.0
  Ca  Ca1  1  0.876  0.846  0.423  1.0
  Ca  Ca2  1  0.624  0.346  0.077  1.0
  Ca  Ca3  1  0.876  0.654  0.077  1.0
  Ca  Ca4  1  0.376  0.846  0.577  1.0
  Ca  Ca5  1  0.124  0.154  0.577  1.0
  Ca  Ca6  1  0.376  0.654  0.923  1.0
  Ca  Ca7  1  0.124  0.346  0.923  1.0
  Ca  Ca8  1  0.750  0.500  0.401  1.0
  Ca  Ca9  1  0.750  0.000  0.099  1.0
  Ca  Ca10  1  0.250  0.500  0.599  1.0
  Ca  Ca11  1  0.250  0.000  0.901  1.0
  Ru  Ru12  1  0.750  0.500  0.744  1.0
  Ru  Ru13  1  0.750  0.000  0.756  1.0
  Ru  Ru14  1  0.250  0.500  0.256  1.0
  Ru  Ru15  1  0.250  0.000  0.244  1.0
  Ru  Ru16  1  0.694  0.250  0.750  1.0
  Ru  Ru17  1  0.806  0.750  0.750  1.0
  Ru  Ru18  1  0.306  0.750  0.250  1.0
  Ru  Ru19  1  0.194  0.250  0.250  1.0
  N  N20  1  0.918  0.357  0.641  1.0
  N  N21  1  0.582  0.643  0.641  1.0
  N  N22  1  0.918  0.143  0.859  1.0
  N  N23  1  0.582  0.857  0.859  1.0
  N  N24  1  0.082  0.643  0.359  1.0
  N  N25  1  0.418  0.357  0.359  1.0
  N  N26  1  0.082  0.857  0.141  1.0
  N  N27  1  0.418  0.143  0.141  1.0
  N  N28  1  0.471  0.401  0.817  1.0
  N  N29  1  0.029  0.599  0.817  1.0
  N  N30  1  0.471  0.099  0.683  1.0
  N  N31  1  0.029  0.901  0.683  1.0
  N  N32  1  0.529  0.599  0.183  1.0
  N  N33  1  0.971  0.401  0.183  1.0
  N  N34  1  0.529  0.901  0.317  1.0
  N  N35  1  0.971  0.099  0.317  1.0
[/CIF]
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The compound described by Ca3(RuN2)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 Ru sites. In the first Ru site, Ru(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Ru site, Ru(2) is bonded in a 4-coordinate 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 Ru(1), and one Ru(2) atom. In the second N site, N(2) is bonded to one Ca(2), three equivalent Ca(1), one Ru(1), and one Ru(2) atom to form a mixture of distorted corner, face, and edge-sharing NCa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 36-78°. is represented by the CIF card [CIF]
data_Ca3(RuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   10.245
_cell_length_c   8.620
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.246
_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  0.624  0.154  0.423  1.0
  Ca  Ca1  1  0.876  0.846  0.423  1.0
  Ca  Ca2  1  0.624  0.346  0.077  1.0
  Ca  Ca3  1  0.876  0.654  0.077  1.0
  Ca  Ca4  1  0.376  0.846  0.577  1.0
  Ca  Ca5  1  0.124  0.154  0.577  1.0
  Ca  Ca6  1  0.376  0.654  0.923  1.0
  Ca  Ca7  1  0.124  0.346  0.923  1.0
  Ca  Ca8  1  0.750  0.500  0.401  1.0
  Ca  Ca9  1  0.750  0.000  0.099  1.0
  Ca  Ca10  1  0.250  0.500  0.599  1.0
  Ca  Ca11  1  0.250  0.000  0.901  1.0
  Ru  Ru12  1  0.750  0.500  0.744  1.0
  Ru  Ru13  1  0.750  0.000  0.756  1.0
  Ru  Ru14  1  0.250  0.500  0.256  1.0
  Ru  Ru15  1  0.250  0.000  0.244  1.0
  Ru  Ru16  1  0.694  0.250  0.750  1.0
  Ru  Ru17  1  0.806  0.750  0.750  1.0
  Ru  Ru18  1  0.306  0.750  0.250  1.0
  Ru  Ru19  1  0.194  0.250  0.250  1.0
  N  N20  1  0.918  0.357  0.641  1.0
  N  N21  1  0.582  0.643  0.641  1.0
  N  N22  1  0.918  0.143  0.859  1.0
  N  N23  1  0.582  0.857  0.859  1.0
  N  N24  1  0.082  0.643  0.359  1.0
  N  N25  1  0.418  0.357  0.359  1.0
  N  N26  1  0.082  0.857  0.141  1.0
  N  N27  1  0.418  0.143  0.141  1.0
  N  N28  1  0.471  0.401  0.817  1.0
  N  N29  1  0.029  0.599  0.817  1.0
  N  N30  1  0.471  0.099  0.683  1.0
  N  N31  1  0.029  0.901  0.683  1.0
  N  N32  1  0.529  0.599  0.183  1.0
  N  N33  1  0.971  0.401  0.183  1.0
  N  N34  1  0.529  0.901  0.317  1.0
  N  N35  1  0.971  0.099  0.317  1.0
[/CIF]
.