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.
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. Both Ca(1)-Pb(1) bond lengths are 3.08 Å. All Ca(1)-N(1) bond lengths are 2.47 Å. 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. Both Ca(2)-Pb(1) bond lengths are 3.41 Å. The Ca(2)-N(1) bond length is 2.63 Å. The Ca(2)-N(3) bond length is 2.38 Å. Both Ca(2)-N(2) bond lengths are 2.42 Å. 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. Both Ca(3)-N(3) bond lengths are 2.52 Å. Both Ca(3)-N(4) bond lengths are 2.25 Å. In the fourth Ca site, Ca(4) is bonded in a 3-coordinate geometry to one N(4) and three equivalent N(2) atoms. The Ca(4)-N(4) bond length is 3.12 Å. There are two shorter (2.43 Å) and one longer (2.49 Å) Ca(4)-N(2) bond length. Pb(1) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one N(4) atom. The Pb(1)-N(4) bond length is 2.10 Å. 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°. The N(3)-N(1) bond length is 1.28 Å. 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.