The material described by Ca11(TiN5)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 two equivalent N(4) and four equivalent N(1) atoms to form CaN6 octahedra that share edges with two equivalent Ca(1)N6 octahedra and edges with eight equivalent Ca(2)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one N(1), two equivalent N(2), and two equivalent N(4) atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(1)N6 octahedra, and edges with three equivalent Ca(2)N5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one N(3) and three equivalent N(2) atoms. Ti(1) is bonded in a linear geometry to one N(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(3), two equivalent Ca(4), and one Ti(1) atom to form distorted NCa4Ti trigonal bipyramids that share  a cornercorner with one N(4)Ca5Ti octahedra, corners with two equivalent N(1)Ca6 octahedra, corners with two equivalent N(3)Ca4Ti trigonal bipyramids, corners with six equivalent N(2)Ca5 trigonal bipyramids, and  an edgeedge with one N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(4) is bonded to one Ca(1), four equivalent Ca(2), and one Ti(1) atom to form NCa5Ti octahedra that share  a cornercorner with one N(4)Ca5Ti octahedra,  a cornercorner with one N(3)Ca4Ti trigonal bipyramid, corners with four equivalent N(2)Ca5 trigonal bipyramids, edges with two equivalent N(4)Ca5Ti octahedra, edges with four equivalent N(1)Ca6 octahedra, and edges with two equivalent N(2)Ca5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ca(3) atoms to form NCa6 octahedra that share corners with two equivalent N(1)Ca6 octahedra, corners with two equivalent N(3)Ca4Ti trigonal bipyramids, corners with four equivalent N(2)Ca5 trigonal bipyramids, edges with three equivalent N(1)Ca6 octahedra, edges with four equivalent N(4)Ca5Ti octahedra, and  an edgeedge with one N(3)Ca4Ti trigonal bipyramid. The corner-sharing octahedra are not tilted. In the fourth N site, N(2) is bonded to two equivalent Ca(2) and three equivalent Ca(4) atoms to form distorted NCa5 trigonal bipyramids that share corners with two equivalent N(4)Ca5Ti octahedra, corners with two equivalent N(1)Ca6 octahedra, corners with three equivalent N(3)Ca4Ti trigonal bipyramids, corners with four equivalent N(2)Ca5 trigonal bipyramids,  an edgeedge with one N(4)Ca5Ti octahedra, and edges with two equivalent N(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-66°. is represented by the CIF card [CIF]
data_Ca11(TiN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.215
_cell_length_b   15.215
_cell_length_c   3.631
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   840.616
_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  0.972  0.805  0.500  1.0
  Ca  Ca3  1  0.028  0.195  0.500  1.0
  Ca  Ca4  1  0.528  0.305  0.000  1.0
  Ca  Ca5  1  0.472  0.695  0.000  1.0
  Ca  Ca6  1  0.805  0.972  0.500  1.0
  Ca  Ca7  1  0.195  0.028  0.500  1.0
  Ca  Ca8  1  0.305  0.528  0.000  1.0
  Ca  Ca9  1  0.695  0.472  0.000  1.0
  Ca  Ca10  1  0.654  0.654  0.500  1.0
  Ca  Ca11  1  0.346  0.346  0.500  1.0
  Ca  Ca12  1  0.846  0.154  0.000  1.0
  Ca  Ca13  1  0.154  0.846  0.000  1.0
  Ca  Ca14  1  0.369  0.914  0.500  1.0
  Ca  Ca15  1  0.631  0.086  0.500  1.0
  Ca  Ca16  1  0.131  0.414  0.000  1.0
  Ca  Ca17  1  0.869  0.586  0.000  1.0
  Ca  Ca18  1  0.914  0.369  0.500  1.0
  Ca  Ca19  1  0.086  0.631  0.500  1.0
  Ca  Ca20  1  0.414  0.131  0.000  1.0
  Ca  Ca21  1  0.586  0.869  0.000  1.0
  Ti  Ti22  1  0.301  0.699  0.500  1.0
  Ti  Ti23  1  0.699  0.301  0.500  1.0
  Ti  Ti24  1  0.199  0.199  0.000  1.0
  Ti  Ti25  1  0.801  0.801  0.000  1.0
  N  N26  1  0.080  0.920  0.500  1.0
  N  N27  1  0.920  0.080  0.500  1.0
  N  N28  1  0.420  0.420  0.000  1.0
  N  N29  1  0.580  0.580  0.000  1.0
  N  N30  1  0.505  0.187  0.500  1.0
  N  N31  1  0.495  0.813  0.500  1.0
  N  N32  1  0.995  0.687  0.000  1.0
  N  N33  1  0.005  0.313  0.000  1.0
  N  N34  1  0.187  0.505  0.500  1.0
  N  N35  1  0.813  0.495  0.500  1.0
  N  N36  1  0.687  0.995  0.000  1.0
  N  N37  1  0.313  0.005  0.000  1.0
  N  N38  1  0.217  0.783  0.500  1.0
  N  N39  1  0.783  0.217  0.500  1.0
  N  N40  1  0.283  0.283  0.000  1.0
  N  N41  1  0.717  0.717  0.000  1.0
  N  N42  1  0.387  0.613  0.500  1.0
  N  N43  1  0.613  0.387  0.500  1.0
  N  N44  1  0.113  0.113  0.000  1.0
  N  N45  1  0.887  0.887  0.000  1.0
[/CIF]
.
The material described by Ca11(TiN5)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 two equivalent N(4) and four equivalent N(1) atoms to form CaN6 octahedra that share edges with two equivalent Ca(1)N6 octahedra and edges with eight equivalent Ca(2)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one N(1), two equivalent N(2), and two equivalent N(4) atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(1)N6 octahedra, and edges with three equivalent Ca(2)N5 trigonal bipyramids. In the third Ca site, Ca(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. In the fourth Ca site, Ca(4) is bonded in a 4-coordinate geometry to one N(3) and three equivalent N(2) atoms. Ti(1) is bonded in a linear geometry to one N(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(3), two equivalent Ca(4), and one Ti(1) atom to form distorted NCa4Ti trigonal bipyramids that share  a cornercorner with one N(4)Ca5Ti octahedra, corners with two equivalent N(1)Ca6 octahedra, corners with two equivalent N(3)Ca4Ti trigonal bipyramids, corners with six equivalent N(2)Ca5 trigonal bipyramids, and  an edgeedge with one N(1)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second N site, N(4) is bonded to one Ca(1), four equivalent Ca(2), and one Ti(1) atom to form NCa5Ti octahedra that share  a cornercorner with one N(4)Ca5Ti octahedra,  a cornercorner with one N(3)Ca4Ti trigonal bipyramid, corners with four equivalent N(2)Ca5 trigonal bipyramids, edges with two equivalent N(4)Ca5Ti octahedra, edges with four equivalent N(1)Ca6 octahedra, and edges with two equivalent N(2)Ca5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third N site, N(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Ca(3) atoms to form NCa6 octahedra that share corners with two equivalent N(1)Ca6 octahedra, corners with two equivalent N(3)Ca4Ti trigonal bipyramids, corners with four equivalent N(2)Ca5 trigonal bipyramids, edges with three equivalent N(1)Ca6 octahedra, edges with four equivalent N(4)Ca5Ti octahedra, and  an edgeedge with one N(3)Ca4Ti trigonal bipyramid. The corner-sharing octahedra are not tilted. In the fourth N site, N(2) is bonded to two equivalent Ca(2) and three equivalent Ca(4) atoms to form distorted NCa5 trigonal bipyramids that share corners with two equivalent N(4)Ca5Ti octahedra, corners with two equivalent N(1)Ca6 octahedra, corners with three equivalent N(3)Ca4Ti trigonal bipyramids, corners with four equivalent N(2)Ca5 trigonal bipyramids,  an edgeedge with one N(4)Ca5Ti octahedra, and edges with two equivalent N(2)Ca5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 25-66°. is represented by the CIF card [CIF]
data_Ca11(TiN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.215
_cell_length_b   15.215
_cell_length_c   3.631
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   840.616
_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  0.972  0.805  0.500  1.0
  Ca  Ca3  1  0.028  0.195  0.500  1.0
  Ca  Ca4  1  0.528  0.305  0.000  1.0
  Ca  Ca5  1  0.472  0.695  0.000  1.0
  Ca  Ca6  1  0.805  0.972  0.500  1.0
  Ca  Ca7  1  0.195  0.028  0.500  1.0
  Ca  Ca8  1  0.305  0.528  0.000  1.0
  Ca  Ca9  1  0.695  0.472  0.000  1.0
  Ca  Ca10  1  0.654  0.654  0.500  1.0
  Ca  Ca11  1  0.346  0.346  0.500  1.0
  Ca  Ca12  1  0.846  0.154  0.000  1.0
  Ca  Ca13  1  0.154  0.846  0.000  1.0
  Ca  Ca14  1  0.369  0.914  0.500  1.0
  Ca  Ca15  1  0.631  0.086  0.500  1.0
  Ca  Ca16  1  0.131  0.414  0.000  1.0
  Ca  Ca17  1  0.869  0.586  0.000  1.0
  Ca  Ca18  1  0.914  0.369  0.500  1.0
  Ca  Ca19  1  0.086  0.631  0.500  1.0
  Ca  Ca20  1  0.414  0.131  0.000  1.0
  Ca  Ca21  1  0.586  0.869  0.000  1.0
  Ti  Ti22  1  0.301  0.699  0.500  1.0
  Ti  Ti23  1  0.699  0.301  0.500  1.0
  Ti  Ti24  1  0.199  0.199  0.000  1.0
  Ti  Ti25  1  0.801  0.801  0.000  1.0
  N  N26  1  0.080  0.920  0.500  1.0
  N  N27  1  0.920  0.080  0.500  1.0
  N  N28  1  0.420  0.420  0.000  1.0
  N  N29  1  0.580  0.580  0.000  1.0
  N  N30  1  0.505  0.187  0.500  1.0
  N  N31  1  0.495  0.813  0.500  1.0
  N  N32  1  0.995  0.687  0.000  1.0
  N  N33  1  0.005  0.313  0.000  1.0
  N  N34  1  0.187  0.505  0.500  1.0
  N  N35  1  0.813  0.495  0.500  1.0
  N  N36  1  0.687  0.995  0.000  1.0
  N  N37  1  0.313  0.005  0.000  1.0
  N  N38  1  0.217  0.783  0.500  1.0
  N  N39  1  0.783  0.217  0.500  1.0
  N  N40  1  0.283  0.283  0.000  1.0
  N  N41  1  0.717  0.717  0.000  1.0
  N  N42  1  0.387  0.613  0.500  1.0
  N  N43  1  0.613  0.387  0.500  1.0
  N  N44  1  0.113  0.113  0.000  1.0
  N  N45  1  0.887  0.887  0.000  1.0
[/CIF]
.