The crystal structure described by Ca11(PbN5)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 Pb(1) and four equivalent N(1) atoms to form CaPb2N4 octahedra that share corners with two equivalent N(4)Ca4Pb trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, and edges with two equivalent Ca(1)Pb2N4 octahedra. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to two equivalent Pb(1), one N(1), one N(3), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(4) and three equivalent N(2) atoms. Pb(1) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one N(1) atom to form NCa4N trigonal bipyramids that share corners with two equivalent Ca(1)Pb2N4 octahedra, corners with four equivalent N(2)Ca5 square pyramids, corners with two equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(4)Ca4Pb trigonal bipyramids, and  an edgeedge with one N(4)Ca4Pb trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. In the second N site, N(4) is bonded to two equivalent Ca(3), two equivalent Ca(4), and one Pb(1) atom to form distorted NCa4Pb trigonal bipyramids that share  a cornercorner with one Ca(1)Pb2N4 octahedra, corners with six equivalent N(2)Ca5 square pyramids, corners with two equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(4)Ca4Pb trigonal bipyramids, and  an edgeedge with one N(3)Ca4N trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom. In the fourth N site, N(2) is bonded to two equivalent Ca(2) and three equivalent Ca(4) atoms to form distorted NCa5 square pyramids that share corners with four equivalent N(2)Ca5 square pyramids, corners with two equivalent N(3)Ca4N trigonal bipyramids, corners with three equivalent N(4)Ca4Pb trigonal bipyramids, and edges with two equivalent N(2)Ca5 square pyramids. is represented by the CIF card [CIF]
data_Ca11(PbN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.821
_cell_length_b   15.821
_cell_length_c   3.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   912.831
_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  0.019  0.769  0.500  1.0
  Ca  Ca3  1  0.981  0.231  0.500  1.0
  Ca  Ca4  1  0.481  0.269  0.000  1.0
  Ca  Ca5  1  0.519  0.731  0.000  1.0
  Ca  Ca6  1  0.769  0.019  0.500  1.0
  Ca  Ca7  1  0.231  0.981  0.500  1.0
  Ca  Ca8  1  0.269  0.481  0.000  1.0
  Ca  Ca9  1  0.731  0.519  0.000  1.0
  Ca  Ca10  1  0.709  0.709  0.500  1.0
  Ca  Ca11  1  0.291  0.291  0.500  1.0
  Ca  Ca12  1  0.791  0.209  0.000  1.0
  Ca  Ca13  1  0.209  0.791  0.000  1.0
  Ca  Ca14  1  0.398  0.880  0.500  1.0
  Ca  Ca15  1  0.602  0.120  0.500  1.0
  Ca  Ca16  1  0.102  0.380  0.000  1.0
  Ca  Ca17  1  0.898  0.620  0.000  1.0
  Ca  Ca18  1  0.880  0.398  0.500  1.0
  Ca  Ca19  1  0.120  0.602  0.500  1.0
  Ca  Ca20  1  0.380  0.102  0.000  1.0
  Ca  Ca21  1  0.620  0.898  0.000  1.0
  Pb  Pb22  1  0.362  0.638  0.500  1.0
  Pb  Pb23  1  0.638  0.362  0.500  1.0
  Pb  Pb24  1  0.138  0.138  0.000  1.0
  Pb  Pb25  1  0.862  0.862  0.000  1.0
  N  N26  1  0.074  0.926  0.500  1.0
  N  N27  1  0.926  0.074  0.500  1.0
  N  N28  1  0.426  0.426  0.000  1.0
  N  N29  1  0.574  0.574  0.000  1.0
  N  N30  1  0.453  0.172  0.500  1.0
  N  N31  1  0.547  0.828  0.500  1.0
  N  N32  1  0.047  0.672  0.000  1.0
  N  N33  1  0.953  0.328  0.000  1.0
  N  N34  1  0.172  0.453  0.500  1.0
  N  N35  1  0.828  0.547  0.500  1.0
  N  N36  1  0.672  0.047  0.000  1.0
  N  N37  1  0.328  0.953  0.000  1.0
  N  N38  1  0.868  0.132  0.500  1.0
  N  N39  1  0.132  0.868  0.500  1.0
  N  N40  1  0.632  0.632  0.000  1.0
  N  N41  1  0.368  0.368  0.000  1.0
  N  N42  1  0.732  0.268  0.500  1.0
  N  N43  1  0.268  0.732  0.500  1.0
  N  N44  1  0.768  0.768  0.000  1.0
  N  N45  1  0.232  0.232  0.000  1.0
[/CIF]
.
The crystal structure described by Ca11(PbN5)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 Pb(1) and four equivalent N(1) atoms to form CaPb2N4 octahedra that share corners with two equivalent N(4)Ca4Pb trigonal bipyramids, corners with four equivalent N(3)Ca4N trigonal bipyramids, and edges with two equivalent Ca(1)Pb2N4 octahedra. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to two equivalent Pb(1), one N(1), one N(3), and two equivalent N(2) atoms. In the third Ca site, Ca(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(4) atoms. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(4) and three equivalent N(2) atoms. Pb(1) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(3) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one N(1) atom to form NCa4N trigonal bipyramids that share corners with two equivalent Ca(1)Pb2N4 octahedra, corners with four equivalent N(2)Ca5 square pyramids, corners with two equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(4)Ca4Pb trigonal bipyramids, and  an edgeedge with one N(4)Ca4Pb trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. In the second N site, N(4) is bonded to two equivalent Ca(3), two equivalent Ca(4), and one Pb(1) atom to form distorted NCa4Pb trigonal bipyramids that share  a cornercorner with one Ca(1)Pb2N4 octahedra, corners with six equivalent N(2)Ca5 square pyramids, corners with two equivalent N(3)Ca4N trigonal bipyramids, corners with two equivalent N(4)Ca4Pb trigonal bipyramids, and  an edgeedge with one N(3)Ca4N trigonal bipyramid. The corner-sharing octahedra are not tilted. In the third N site, N(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and one N(3) atom. In the fourth N site, N(2) is bonded to two equivalent Ca(2) and three equivalent Ca(4) atoms to form distorted NCa5 square pyramids that share corners with four equivalent N(2)Ca5 square pyramids, corners with two equivalent N(3)Ca4N trigonal bipyramids, corners with three equivalent N(4)Ca4Pb trigonal bipyramids, and edges with two equivalent N(2)Ca5 square pyramids. is represented by the CIF card [CIF]
data_Ca11(PbN5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.821
_cell_length_b   15.821
_cell_length_c   3.647
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   912.831
_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  0.019  0.769  0.500  1.0
  Ca  Ca3  1  0.981  0.231  0.500  1.0
  Ca  Ca4  1  0.481  0.269  0.000  1.0
  Ca  Ca5  1  0.519  0.731  0.000  1.0
  Ca  Ca6  1  0.769  0.019  0.500  1.0
  Ca  Ca7  1  0.231  0.981  0.500  1.0
  Ca  Ca8  1  0.269  0.481  0.000  1.0
  Ca  Ca9  1  0.731  0.519  0.000  1.0
  Ca  Ca10  1  0.709  0.709  0.500  1.0
  Ca  Ca11  1  0.291  0.291  0.500  1.0
  Ca  Ca12  1  0.791  0.209  0.000  1.0
  Ca  Ca13  1  0.209  0.791  0.000  1.0
  Ca  Ca14  1  0.398  0.880  0.500  1.0
  Ca  Ca15  1  0.602  0.120  0.500  1.0
  Ca  Ca16  1  0.102  0.380  0.000  1.0
  Ca  Ca17  1  0.898  0.620  0.000  1.0
  Ca  Ca18  1  0.880  0.398  0.500  1.0
  Ca  Ca19  1  0.120  0.602  0.500  1.0
  Ca  Ca20  1  0.380  0.102  0.000  1.0
  Ca  Ca21  1  0.620  0.898  0.000  1.0
  Pb  Pb22  1  0.362  0.638  0.500  1.0
  Pb  Pb23  1  0.638  0.362  0.500  1.0
  Pb  Pb24  1  0.138  0.138  0.000  1.0
  Pb  Pb25  1  0.862  0.862  0.000  1.0
  N  N26  1  0.074  0.926  0.500  1.0
  N  N27  1  0.926  0.074  0.500  1.0
  N  N28  1  0.426  0.426  0.000  1.0
  N  N29  1  0.574  0.574  0.000  1.0
  N  N30  1  0.453  0.172  0.500  1.0
  N  N31  1  0.547  0.828  0.500  1.0
  N  N32  1  0.047  0.672  0.000  1.0
  N  N33  1  0.953  0.328  0.000  1.0
  N  N34  1  0.172  0.453  0.500  1.0
  N  N35  1  0.828  0.547  0.500  1.0
  N  N36  1  0.672  0.047  0.000  1.0
  N  N37  1  0.328  0.953  0.000  1.0
  N  N38  1  0.868  0.132  0.500  1.0
  N  N39  1  0.132  0.868  0.500  1.0
  N  N40  1  0.632  0.632  0.000  1.0
  N  N41  1  0.368  0.368  0.000  1.0
  N  N42  1  0.732  0.268  0.500  1.0
  N  N43  1  0.268  0.732  0.500  1.0
  N  N44  1  0.768  0.768  0.000  1.0
  N  N45  1  0.232  0.232  0.000  1.0
[/CIF]
.