The material described by Ca11N6(CN2)2 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 one N(2) and three equivalent N(3) atoms to form distorted CaN4 trigonal pyramids that share  a cornercorner with one Ca(2)N6 octahedra, corners with seven equivalent Ca(1)N4 trigonal pyramids, and edges with two equivalent Ca(2)N6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Ca site, Ca(2) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms to form CaN6 octahedra that share corners with two equivalent Ca(4)N6 octahedra, corners with two equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(4)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, and edges with four equivalent Ca(1)N4 trigonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded to two equivalent N(1) and four equivalent N(4) atoms to form a mixture of corner and edge-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded to one Ca(2), two equivalent Ca(3), and three equivalent Ca(1) atoms to form distorted NCa6 octahedra that share corners with two equivalent N(1)Ca5C octahedra, corners with five equivalent N(3)Ca6 octahedra,  a cornercorner with one N(2)Ca4C trigonal bipyramid,  an edgeedge with one N(1)Ca5C octahedra, edges with two equivalent N(3)Ca6 octahedra, edges with two equivalent N(4)Ca6 octahedra, and edges with two equivalent N(2)Ca4C trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-52°. In the second N site, N(4) is bonded to two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with two equivalent N(4)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids, edges with three equivalent N(4)Ca6 octahedra, edges with four equivalent N(1)Ca5C octahedra, edges with four equivalent N(3)Ca6 octahedra, and  an edgeedge with one N(2)Ca4C trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third N site, N(1) is bonded to one Ca(4), four equivalent Ca(3), and one C(1) atom to form distorted NCa5C octahedra that share  a cornercorner with one N(1)Ca5C octahedra, corners with four equivalent N(3)Ca6 octahedra,  a cornercorner with one N(2)Ca4C trigonal bipyramid, edges with two equivalent N(1)Ca5C octahedra, edges with two equivalent N(3)Ca6 octahedra, and edges with four equivalent N(4)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fourth N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one C(1) atom to form distorted NCa4C trigonal bipyramids that share  a cornercorner with one N(1)Ca5C octahedra, corners with two equivalent N(3)Ca6 octahedra, corners with two equivalent N(4)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids,  an edgeedge with one N(4)Ca6 octahedra, and edges with four equivalent N(3)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-79°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca11(CN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.570
_cell_length_b   14.570
_cell_length_c   3.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   767.172
_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  0.606  0.882  0.000  1.0
  Ca  Ca1  1  0.394  0.118  0.000  1.0
  Ca  Ca2  1  0.618  0.106  0.500  1.0
  Ca  Ca3  1  0.382  0.894  0.500  1.0
  Ca  Ca4  1  0.882  0.606  0.000  1.0
  Ca  Ca5  1  0.106  0.618  0.500  1.0
  Ca  Ca6  1  0.894  0.382  0.500  1.0
  Ca  Ca7  1  0.118  0.394  0.000  1.0
  Ca  Ca8  1  0.167  0.833  0.000  1.0
  Ca  Ca9  1  0.333  0.333  0.500  1.0
  Ca  Ca10  1  0.667  0.667  0.500  1.0
  Ca  Ca11  1  0.833  0.167  0.000  1.0
  Ca  Ca12  1  0.705  0.480  0.000  1.0
  Ca  Ca13  1  0.295  0.520  0.000  1.0
  Ca  Ca14  1  0.020  0.205  0.500  1.0
  Ca  Ca15  1  0.980  0.795  0.500  1.0
  Ca  Ca16  1  0.480  0.705  0.000  1.0
  Ca  Ca17  1  0.205  0.020  0.500  1.0
  Ca  Ca18  1  0.795  0.980  0.500  1.0
  Ca  Ca19  1  0.520  0.295  0.000  1.0
  Ca  Ca20  1  0.500  0.500  0.500  1.0
  Ca  Ca21  1  0.000  0.000  0.000  1.0
  C  C22  1  0.816  0.816  0.000  1.0
  C  C23  1  0.316  0.684  0.500  1.0
  C  C24  1  0.684  0.316  0.500  1.0
  C  C25  1  0.184  0.184  0.000  1.0
  N  N26  1  0.876  0.876  0.000  1.0
  N  N27  1  0.376  0.624  0.500  1.0
  N  N28  1  0.624  0.376  0.500  1.0
  N  N29  1  0.124  0.124  0.000  1.0
  N  N30  1  0.756  0.756  0.000  1.0
  N  N31  1  0.256  0.744  0.500  1.0
  N  N32  1  0.744  0.256  0.500  1.0
  N  N33  1  0.244  0.244  0.000  1.0
  N  N34  1  0.311  0.972  0.000  1.0
  N  N35  1  0.689  0.028  0.000  1.0
  N  N36  1  0.528  0.811  0.500  1.0
  N  N37  1  0.472  0.189  0.500  1.0
  N  N38  1  0.972  0.311  0.000  1.0
  N  N39  1  0.811  0.528  0.500  1.0
  N  N40  1  0.189  0.472  0.500  1.0
  N  N41  1  0.028  0.689  0.000  1.0
  N  N42  1  0.590  0.590  0.000  1.0
  N  N43  1  0.090  0.910  0.500  1.0
  N  N44  1  0.410  0.410  0.000  1.0
  N  N45  1  0.910  0.090  0.500  1.0
[/CIF]
.
The material described by Ca11N6(CN2)2 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 one N(2) and three equivalent N(3) atoms to form distorted CaN4 trigonal pyramids that share  a cornercorner with one Ca(2)N6 octahedra, corners with seven equivalent Ca(1)N4 trigonal pyramids, and edges with two equivalent Ca(2)N6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Ca site, Ca(2) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms to form CaN6 octahedra that share corners with two equivalent Ca(4)N6 octahedra, corners with two equivalent Ca(1)N4 trigonal pyramids,  an edgeedge with one Ca(4)N6 octahedra, edges with two equivalent Ca(2)N6 octahedra, and edges with four equivalent Ca(1)N4 trigonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one N(4), two equivalent N(1), and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded to two equivalent N(1) and four equivalent N(4) atoms to form a mixture of corner and edge-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded to one Ca(2), two equivalent Ca(3), and three equivalent Ca(1) atoms to form distorted NCa6 octahedra that share corners with two equivalent N(1)Ca5C octahedra, corners with five equivalent N(3)Ca6 octahedra,  a cornercorner with one N(2)Ca4C trigonal bipyramid,  an edgeedge with one N(1)Ca5C octahedra, edges with two equivalent N(3)Ca6 octahedra, edges with two equivalent N(4)Ca6 octahedra, and edges with two equivalent N(2)Ca4C trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-52°. In the second N site, N(4) is bonded to two equivalent Ca(2), two equivalent Ca(3), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with two equivalent N(4)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids, edges with three equivalent N(4)Ca6 octahedra, edges with four equivalent N(1)Ca5C octahedra, edges with four equivalent N(3)Ca6 octahedra, and  an edgeedge with one N(2)Ca4C trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third N site, N(1) is bonded to one Ca(4), four equivalent Ca(3), and one C(1) atom to form distorted NCa5C octahedra that share  a cornercorner with one N(1)Ca5C octahedra, corners with four equivalent N(3)Ca6 octahedra,  a cornercorner with one N(2)Ca4C trigonal bipyramid, edges with two equivalent N(1)Ca5C octahedra, edges with two equivalent N(3)Ca6 octahedra, and edges with four equivalent N(4)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-20°. In the fourth N site, N(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one C(1) atom to form distorted NCa4C trigonal bipyramids that share  a cornercorner with one N(1)Ca5C octahedra, corners with two equivalent N(3)Ca6 octahedra, corners with two equivalent N(4)Ca6 octahedra, corners with two equivalent N(2)Ca4C trigonal bipyramids,  an edgeedge with one N(4)Ca6 octahedra, and edges with four equivalent N(3)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-79°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca11(CN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.570
_cell_length_b   14.570
_cell_length_c   3.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   767.172
_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  0.606  0.882  0.000  1.0
  Ca  Ca1  1  0.394  0.118  0.000  1.0
  Ca  Ca2  1  0.618  0.106  0.500  1.0
  Ca  Ca3  1  0.382  0.894  0.500  1.0
  Ca  Ca4  1  0.882  0.606  0.000  1.0
  Ca  Ca5  1  0.106  0.618  0.500  1.0
  Ca  Ca6  1  0.894  0.382  0.500  1.0
  Ca  Ca7  1  0.118  0.394  0.000  1.0
  Ca  Ca8  1  0.167  0.833  0.000  1.0
  Ca  Ca9  1  0.333  0.333  0.500  1.0
  Ca  Ca10  1  0.667  0.667  0.500  1.0
  Ca  Ca11  1  0.833  0.167  0.000  1.0
  Ca  Ca12  1  0.705  0.480  0.000  1.0
  Ca  Ca13  1  0.295  0.520  0.000  1.0
  Ca  Ca14  1  0.020  0.205  0.500  1.0
  Ca  Ca15  1  0.980  0.795  0.500  1.0
  Ca  Ca16  1  0.480  0.705  0.000  1.0
  Ca  Ca17  1  0.205  0.020  0.500  1.0
  Ca  Ca18  1  0.795  0.980  0.500  1.0
  Ca  Ca19  1  0.520  0.295  0.000  1.0
  Ca  Ca20  1  0.500  0.500  0.500  1.0
  Ca  Ca21  1  0.000  0.000  0.000  1.0
  C  C22  1  0.816  0.816  0.000  1.0
  C  C23  1  0.316  0.684  0.500  1.0
  C  C24  1  0.684  0.316  0.500  1.0
  C  C25  1  0.184  0.184  0.000  1.0
  N  N26  1  0.876  0.876  0.000  1.0
  N  N27  1  0.376  0.624  0.500  1.0
  N  N28  1  0.624  0.376  0.500  1.0
  N  N29  1  0.124  0.124  0.000  1.0
  N  N30  1  0.756  0.756  0.000  1.0
  N  N31  1  0.256  0.744  0.500  1.0
  N  N32  1  0.744  0.256  0.500  1.0
  N  N33  1  0.244  0.244  0.000  1.0
  N  N34  1  0.311  0.972  0.000  1.0
  N  N35  1  0.689  0.028  0.000  1.0
  N  N36  1  0.528  0.811  0.500  1.0
  N  N37  1  0.472  0.189  0.500  1.0
  N  N38  1  0.972  0.311  0.000  1.0
  N  N39  1  0.811  0.528  0.500  1.0
  N  N40  1  0.189  0.472  0.500  1.0
  N  N41  1  0.028  0.689  0.000  1.0
  N  N42  1  0.590  0.590  0.000  1.0
  N  N43  1  0.090  0.910  0.500  1.0
  N  N44  1  0.410  0.410  0.000  1.0
  N  N45  1  0.910  0.090  0.500  1.0
[/CIF]
.