The compound described by Ca3(RuN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with four equivalent Ru(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, and edges with four equivalent Ru(1)N4 tetrahedra. Ru(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted RuN4 tetrahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ru(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, and  an edgeedge with one Ru(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-56°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), four equivalent Ca(1), and two equivalent Ru(1) atoms to form a mixture of distorted corner, edge, and face-sharing NCa5Ru2 pentagonal bipyramids. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ru(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(RuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.975
_cell_length_b   8.604
_cell_length_c   5.363
_cell_angle_alpha   90.000
_cell_angle_beta   90.603
_cell_angle_gamma   128.078
_symmetry_Int_Tables_number   1
_cell_volume   253.315
_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  0.231  0.975  0.041  1.0
  Ca  Ca1  1  0.769  0.744  0.459  1.0
  Ca  Ca2  1  0.769  0.025  0.959  1.0
  Ca  Ca3  1  0.231  0.256  0.541  1.0
  Ca  Ca4  1  0.000  0.599  0.750  1.0
  Ca  Ca5  1  0.000  0.401  0.250  1.0
  Ru  Ru6  1  0.577  0.170  0.588  1.0
  Ru  Ru7  1  0.423  0.594  0.912  1.0
  Ru  Ru8  1  0.423  0.830  0.412  1.0
  Ru  Ru9  1  0.577  0.406  0.088  1.0
  N  N10  1  0.225  0.937  0.524  1.0
  N  N11  1  0.775  0.712  0.976  1.0
  N  N12  1  0.775  0.063  0.476  1.0
  N  N13  1  0.225  0.288  0.024  1.0
  N  N14  1  0.688  0.265  0.931  1.0
  N  N15  1  0.312  0.577  0.569  1.0
  N  N16  1  0.312  0.735  0.069  1.0
  N  N17  1  0.688  0.423  0.431  1.0
[/CIF]
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The compound described by Ca3(RuN2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. In the second Ca site, Ca(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form distorted CaN6 octahedra that share corners with four equivalent Ru(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, and edges with four equivalent Ru(1)N4 tetrahedra. Ru(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted RuN4 tetrahedra that share corners with two equivalent Ca(2)N6 octahedra, corners with two equivalent Ru(1)N4 tetrahedra, edges with two equivalent Ca(2)N6 octahedra, and  an edgeedge with one Ru(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-56°. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Ca(2), four equivalent Ca(1), and two equivalent Ru(1) atoms to form a mixture of distorted corner, edge, and face-sharing NCa5Ru2 pentagonal bipyramids. In the second N site, N(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ru(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3(RuN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.975
_cell_length_b   8.604
_cell_length_c   5.363
_cell_angle_alpha   90.000
_cell_angle_beta   90.603
_cell_angle_gamma   128.078
_symmetry_Int_Tables_number   1
_cell_volume   253.315
_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  0.231  0.975  0.041  1.0
  Ca  Ca1  1  0.769  0.744  0.459  1.0
  Ca  Ca2  1  0.769  0.025  0.959  1.0
  Ca  Ca3  1  0.231  0.256  0.541  1.0
  Ca  Ca4  1  0.000  0.599  0.750  1.0
  Ca  Ca5  1  0.000  0.401  0.250  1.0
  Ru  Ru6  1  0.577  0.170  0.588  1.0
  Ru  Ru7  1  0.423  0.594  0.912  1.0
  Ru  Ru8  1  0.423  0.830  0.412  1.0
  Ru  Ru9  1  0.577  0.406  0.088  1.0
  N  N10  1  0.225  0.937  0.524  1.0
  N  N11  1  0.775  0.712  0.976  1.0
  N  N12  1  0.775  0.063  0.476  1.0
  N  N13  1  0.225  0.288  0.024  1.0
  N  N14  1  0.688  0.265  0.931  1.0
  N  N15  1  0.312  0.577  0.569  1.0
  N  N16  1  0.312  0.735  0.069  1.0
  N  N17  1  0.688  0.423  0.431  1.0
[/CIF]
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