The material structure described by Ca11(RuN5)2 is Krennerite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(4) and four equivalent N(3) atoms to form edge-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a distorted water-like geometry to two equivalent Ru(1), two equivalent N(1), and two equivalent N(2) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to three equivalent N(2) atoms. Ru(1) is bonded in a distorted single-bond geometry to two equivalent Ca(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(1) atom to form distorted NCa4N square pyramids that share corners with four equivalent N(2)Ca6 octahedra, corners with four equivalent N(3)Ca4N square pyramids, edges with four equivalent N(4)Ca5Ru octahedra, and  an edgeedge with one N(3)Ca4N square pyramid. The corner-sharing octahedral tilt angles are 69°. In the second N site, N(4) is bonded to one Ca(1), four equivalent Ca(2), and one Ru(1) atom to form distorted NCa5Ru octahedra that share  a cornercorner with one N(4)Ca5Ru octahedra, corners with four equivalent N(2)Ca6 octahedra, edges with two equivalent N(4)Ca5Ru octahedra, edges with two equivalent N(2)Ca6 octahedra, and edges with four equivalent N(3)Ca4N square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one N(3) atom. In the fourth N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), and three equivalent Ca(4) atoms to form distorted NCa6 octahedra that share corners with two equivalent N(4)Ca5Ru octahedra, corners with five equivalent N(2)Ca6 octahedra, corners with two equivalent N(3)Ca4N square pyramids,  an edgeedge with one N(4)Ca5Ru octahedra, and edges with two equivalent N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 12-51°. is represented by the CIF file [CIF]
data_Ca11(RuN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.192
_cell_length_b   15.192
_cell_length_c   3.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   830.518
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.985  0.783  0.500  1.0
  Ca  Ca3  1  0.015  0.217  0.500  1.0
  Ca  Ca4  1  0.515  0.283  0.000  1.0
  Ca  Ca5  1  0.485  0.717  0.000  1.0
  Ca  Ca6  1  0.783  0.985  0.500  1.0
  Ca  Ca7  1  0.217  0.015  0.500  1.0
  Ca  Ca8  1  0.283  0.515  0.000  1.0
  Ca  Ca9  1  0.717  0.485  0.000  1.0
  Ca  Ca10  1  0.699  0.699  0.500  1.0
  Ca  Ca11  1  0.301  0.301  0.500  1.0
  Ca  Ca12  1  0.801  0.199  0.000  1.0
  Ca  Ca13  1  0.199  0.801  0.000  1.0
  Ca  Ca14  1  0.391  0.890  0.500  1.0
  Ca  Ca15  1  0.609  0.110  0.500  1.0
  Ca  Ca16  1  0.109  0.390  0.000  1.0
  Ca  Ca17  1  0.891  0.610  0.000  1.0
  Ca  Ca18  1  0.890  0.391  0.500  1.0
  Ca  Ca19  1  0.110  0.609  0.500  1.0
  Ca  Ca20  1  0.390  0.109  0.000  1.0
  Ca  Ca21  1  0.610  0.891  0.000  1.0
  Ru  Ru22  1  0.309  0.691  0.500  1.0
  Ru  Ru23  1  0.691  0.309  0.500  1.0
  Ru  Ru24  1  0.191  0.191  0.000  1.0
  Ru  Ru25  1  0.809  0.809  0.000  1.0
  N  N26  1  0.133  0.867  0.500  1.0
  N  N27  1  0.867  0.133  0.500  1.0
  N  N28  1  0.367  0.367  0.000  1.0
  N  N29  1  0.633  0.633  0.000  1.0
  N  N30  1  0.464  0.185  0.500  1.0
  N  N31  1  0.536  0.815  0.500  1.0
  N  N32  1  0.036  0.685  0.000  1.0
  N  N33  1  0.964  0.315  0.000  1.0
  N  N34  1  0.185  0.464  0.500  1.0
  N  N35  1  0.815  0.536  0.500  1.0
  N  N36  1  0.685  0.036  0.000  1.0
  N  N37  1  0.315  0.964  0.000  1.0
  N  N38  1  0.074  0.926  0.500  1.0
  N  N39  1  0.926  0.074  0.500  1.0
  N  N40  1  0.426  0.426  0.000  1.0
  N  N41  1  0.574  0.574  0.000  1.0
  N  N42  1  0.609  0.391  0.500  1.0
  N  N43  1  0.391  0.609  0.500  1.0
  N  N44  1  0.891  0.891  0.000  1.0
  N  N45  1  0.109  0.109  0.000  1.0
[/CIF]
.
The material structure described by Ca11(RuN5)2 is Krennerite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent N(4) and four equivalent N(3) atoms to form edge-sharing CaN6 octahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one N(1), one N(3), two equivalent N(2), and two equivalent N(4) atoms. In the third Ca site, Ca(3) is bonded in a distorted water-like geometry to two equivalent Ru(1), two equivalent N(1), and two equivalent N(2) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to three equivalent N(2) atoms. Ru(1) is bonded in a distorted single-bond geometry to two equivalent Ca(3) and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one N(1) atom to form distorted NCa4N square pyramids that share corners with four equivalent N(2)Ca6 octahedra, corners with four equivalent N(3)Ca4N square pyramids, edges with four equivalent N(4)Ca5Ru octahedra, and  an edgeedge with one N(3)Ca4N square pyramid. The corner-sharing octahedral tilt angles are 69°. In the second N site, N(4) is bonded to one Ca(1), four equivalent Ca(2), and one Ru(1) atom to form distorted NCa5Ru octahedra that share  a cornercorner with one N(4)Ca5Ru octahedra, corners with four equivalent N(2)Ca6 octahedra, edges with two equivalent N(4)Ca5Ru octahedra, edges with two equivalent N(2)Ca6 octahedra, and edges with four equivalent N(3)Ca4N square pyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ca(2), two equivalent Ca(3), and one N(3) atom. In the fourth N site, N(2) is bonded to one Ca(3), two equivalent Ca(2), and three equivalent Ca(4) atoms to form distorted NCa6 octahedra that share corners with two equivalent N(4)Ca5Ru octahedra, corners with five equivalent N(2)Ca6 octahedra, corners with two equivalent N(3)Ca4N square pyramids,  an edgeedge with one N(4)Ca5Ru octahedra, and edges with two equivalent N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 12-51°. is represented by the CIF file [CIF]
data_Ca11(RuN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.192
_cell_length_b   15.192
_cell_length_c   3.598
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   830.518
_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  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.985  0.783  0.500  1.0
  Ca  Ca3  1  0.015  0.217  0.500  1.0
  Ca  Ca4  1  0.515  0.283  0.000  1.0
  Ca  Ca5  1  0.485  0.717  0.000  1.0
  Ca  Ca6  1  0.783  0.985  0.500  1.0
  Ca  Ca7  1  0.217  0.015  0.500  1.0
  Ca  Ca8  1  0.283  0.515  0.000  1.0
  Ca  Ca9  1  0.717  0.485  0.000  1.0
  Ca  Ca10  1  0.699  0.699  0.500  1.0
  Ca  Ca11  1  0.301  0.301  0.500  1.0
  Ca  Ca12  1  0.801  0.199  0.000  1.0
  Ca  Ca13  1  0.199  0.801  0.000  1.0
  Ca  Ca14  1  0.391  0.890  0.500  1.0
  Ca  Ca15  1  0.609  0.110  0.500  1.0
  Ca  Ca16  1  0.109  0.390  0.000  1.0
  Ca  Ca17  1  0.891  0.610  0.000  1.0
  Ca  Ca18  1  0.890  0.391  0.500  1.0
  Ca  Ca19  1  0.110  0.609  0.500  1.0
  Ca  Ca20  1  0.390  0.109  0.000  1.0
  Ca  Ca21  1  0.610  0.891  0.000  1.0
  Ru  Ru22  1  0.309  0.691  0.500  1.0
  Ru  Ru23  1  0.691  0.309  0.500  1.0
  Ru  Ru24  1  0.191  0.191  0.000  1.0
  Ru  Ru25  1  0.809  0.809  0.000  1.0
  N  N26  1  0.133  0.867  0.500  1.0
  N  N27  1  0.867  0.133  0.500  1.0
  N  N28  1  0.367  0.367  0.000  1.0
  N  N29  1  0.633  0.633  0.000  1.0
  N  N30  1  0.464  0.185  0.500  1.0
  N  N31  1  0.536  0.815  0.500  1.0
  N  N32  1  0.036  0.685  0.000  1.0
  N  N33  1  0.964  0.315  0.000  1.0
  N  N34  1  0.185  0.464  0.500  1.0
  N  N35  1  0.815  0.536  0.500  1.0
  N  N36  1  0.685  0.036  0.000  1.0
  N  N37  1  0.315  0.964  0.000  1.0
  N  N38  1  0.074  0.926  0.500  1.0
  N  N39  1  0.926  0.074  0.500  1.0
  N  N40  1  0.426  0.426  0.000  1.0
  N  N41  1  0.574  0.574  0.000  1.0
  N  N42  1  0.609  0.391  0.500  1.0
  N  N43  1  0.391  0.609  0.500  1.0
  N  N44  1  0.891  0.891  0.000  1.0
  N  N45  1  0.109  0.109  0.000  1.0
[/CIF]
.