The compound described by Ca5NbN5 crystallizes in the monoclinic Cm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(3), one N(4), one N(5), and one N(8) atom to form CaN5 trigonal bipyramids that share corners with three equivalent Ca(4)N5 square pyramids,  a cornercorner with one Nb(1)N4 tetrahedra, corners with two equivalent Nb(2)N4 tetrahedra,  a cornercorner with one Ca(7)N4 trigonal pyramid,  an edgeedge with one Ca(6)N6 octahedra,  an edgeedge with one Ca(3)N5 square pyramid,  an edgeedge with one Ca(4)N5 square pyramid, edges with two equivalent Ca(1)N5 trigonal bipyramids, and edges with two equivalent Ca(2)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one N(2), one N(3), one N(8), and two equivalent N(5) atoms to form CaN5 trigonal bipyramids that share corners with three equivalent Ca(6)N6 octahedra,  a cornercorner with one Nb(1)N4 tetrahedra, corners with two equivalent Nb(2)N4 tetrahedra,  a cornercorner with one Ca(7)N4 trigonal pyramid,  an edgeedge with one Ca(3)N5 square pyramid, edges with two equivalent Ca(4)N5 square pyramids, and edges with four equivalent Ca(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-10°. In the third Ca site, Ca(3) is bonded to one N(4), two equivalent N(1), and two equivalent N(5) atoms to form CaN5 square pyramids that share corners with two equivalent Ca(4)N5 square pyramids, corners with three equivalent Nb(2)N4 tetrahedra, corners with two equivalent Ca(7)N4 trigonal pyramids, edges with two equivalent Ca(6)N6 octahedra, edges with two equivalent Ca(4)N5 square pyramids,  an edgeedge with one Nb(1)N4 tetrahedra,  an edgeedge with one Ca(2)N5 trigonal bipyramid, and edges with two equivalent Ca(1)N5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(1), one N(4), one N(5), one N(6), and one N(8) atom to form CaN5 square pyramids that share  a cornercorner with one Ca(3)N5 square pyramid,  a cornercorner with one Ca(4)N5 square pyramid, corners with three equivalent Ca(1)N5 trigonal bipyramids,  a cornercorner with one Ca(7)N4 trigonal pyramid, edges with two equivalent Ca(6)N6 octahedra,  an edgeedge with one Ca(3)N5 square pyramid,  an edgeedge with one Ca(4)N5 square pyramid,  an edgeedge with one Nb(1)N4 tetrahedra,  an edgeedge with one Nb(2)N4 tetrahedra,  an edgeedge with one Ca(1)N5 trigonal bipyramid, and  an edgeedge with one Ca(2)N5 trigonal bipyramid. In the fifth Ca site, Ca(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(6), and one N(7) atom. In the sixth Ca site, Ca(6) is bonded to one N(6), one N(8), two equivalent N(1), and two equivalent N(5) atoms to form CaN6 octahedra that share corners with three equivalent Nb(1)N4 tetrahedra, corners with three equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(3)N5 square pyramids, edges with four equivalent Ca(4)N5 square pyramids,  an edgeedge with one Nb(2)N4 tetrahedra, edges with two equivalent Ca(1)N5 trigonal bipyramids, and  an edgeedge with one Ca(7)N4 trigonal pyramid. In the seventh Ca site, Ca(7) is bonded to one N(2), one N(7), and two equivalent N(1) atoms to form distorted CaN4 trigonal pyramids that share corners with two equivalent Ca(3)N5 square pyramids, corners with two equivalent Ca(4)N5 square pyramids,  a cornercorner with one Nb(2)N4 tetrahedra, corners with two equivalent Nb(1)N4 tetrahedra,  a cornercorner with one Ca(2)N5 trigonal bipyramid, corners with two equivalent Ca(1)N5 trigonal bipyramids, and  an edgeedge with one Ca(6)N6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(3), one N(6), and two equivalent N(1) atoms to form NbN4 tetrahedra that share corners with three equivalent Ca(6)N6 octahedra,  a cornercorner with one Ca(2)N5 trigonal bipyramid, corners with two equivalent Ca(1)N5 trigonal bipyramids, corners with two equivalent Ca(7)N4 trigonal pyramids,  an edgeedge with one Ca(3)N5 square pyramid, and edges with two equivalent Ca(4)N5 square pyramids. The corner-sharing octahedral tilt angles range from 10-15°. In the second Nb site, Nb(2) is bonded to one N(4), one N(7), and two equivalent N(5) atoms to form NbN4 tetrahedra that share corners with three equivalent Ca(3)N5 square pyramids, corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N5 trigonal bipyramids,  a cornercorner with one Ca(7)N4 trigonal pyramid,  an edgeedge with one Ca(6)N6 octahedra, and edges with two equivalent Ca(4)N5 square pyramids. There are eight inequivalent N sites. In the first N site, N(8) is bonded to one Ca(2), one Ca(6), two equivalent Ca(1), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with three equivalent N(6)Ca5Nb octahedra, edges with two equivalent N(1)Ca5Nb octahedra, edges with two equivalent N(4)Ca5Nb octahedra, edges with four equivalent N(5)Ca5Nb octahedra, and  a faceface with one N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second N site, N(1) is bonded to one Ca(3), one Ca(4), one Ca(5), one Ca(6), one Ca(7), and one Nb(1) atom to form NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra, corners with three equivalent N(5)Ca5Nb octahedra,  an edgeedge with one N(4)Ca5Nb octahedra,  an edgeedge with one N(5)Ca5Nb octahedra,  an edgeedge with one N(8)Ca6 octahedra, edges with two equivalent N(1)Ca5Nb octahedra, and edges with two equivalent N(6)Ca5Nb octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third N site, N(2) is bonded to one Ca(2), one Ca(7), two equivalent Ca(1), and two equivalent Ca(5) atoms to form NCa6 octahedra that share corners with two equivalent N(4)Ca5Nb octahedra, corners with two equivalent N(6)Ca5Nb octahedra, corners with four equivalent N(1)Ca5Nb octahedra, corners with four equivalent N(5)Ca5Nb octahedra, and  a faceface with one N(8)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fourth N site, N(3) is bonded in a rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(1), and one Nb(1) atom. In the fifth N site, N(4) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(4), and one Nb(2) atom to form NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra,  an edgeedge with one N(6)Ca5Nb octahedra, edges with two equivalent N(1)Ca5Nb octahedra, edges with two equivalent N(8)Ca6 octahedra, and edges with four equivalent N(5)Ca5Nb octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth N site, N(5) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Nb(2) atom to form NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra, corners with three equivalent N(1)Ca5Nb octahedra,  an edgeedge with one N(1)Ca5Nb octahedra,  an edgeedge with one N(6)Ca5Nb octahedra, edges with two equivalent N(4)Ca5Nb octahedra, edges with two equivalent N(5)Ca5Nb octahedra, and edges with two equivalent N(8)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. In the seventh N site, N(6) is bonded to one Ca(6), two equivalent Ca(4), two equivalent Ca(5), and one Nb(1) atom to form distorted NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra, corners with three equivalent N(8)Ca6 octahedra,  an edgeedge with one N(4)Ca5Nb octahedra, edges with two equivalent N(5)Ca5Nb octahedra, and edges with four equivalent N(1)Ca5Nb octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eighth N site, N(7) is bonded in a rectangular see-saw-like geometry to one Ca(7), two equivalent Ca(5), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5NbN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.940
_cell_length_b   6.940
_cell_length_c   8.830
_cell_angle_alpha   80.961
_cell_angle_beta   80.961
_cell_angle_gamma   60.194
_symmetry_Int_Tables_number   1
_cell_volume   362.861
_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  0.876  0.358  0.839  1.0
  Ca  Ca1  1  0.873  0.873  0.826  1.0
  Ca  Ca2  1  0.734  0.734  0.534  1.0
  Ca  Ca3  1  0.748  0.258  0.508  1.0
  Ca  Ca4  1  0.619  0.142  0.149  1.0
  Ca  Ca5  1  0.358  0.876  0.839  1.0
  Ca  Ca6  1  0.258  0.748  0.508  1.0
  Ca  Ca7  1  0.241  0.241  0.490  1.0
  Ca  Ca8  1  0.145  0.145  0.164  1.0
  Ca  Ca9  1  0.142  0.619  0.149  1.0
  Nb  Nb10  1  0.633  0.633  0.220  1.0
  Nb  Nb11  1  0.370  0.370  0.770  1.0
  N  N12  1  0.918  0.468  0.323  1.0
  N  N13  1  0.994  0.994  0.031  1.0
  N  N14  1  0.682  0.682  0.999  1.0
  N  N15  1  0.538  0.538  0.692  1.0
  N  N16  1  0.468  0.918  0.323  1.0
  N  N17  1  0.540  0.085  0.672  1.0
  N  N18  1  0.466  0.466  0.300  1.0
  N  N19  1  0.318  0.318  0.991  1.0
  N  N20  1  0.057  0.057  0.646  1.0
  N  N21  1  0.085  0.540  0.672  1.0
[/CIF]
.
The compound described by Ca5NbN5 crystallizes in the monoclinic Cm space group. There are seven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2), one N(3), one N(4), one N(5), and one N(8) atom to form CaN5 trigonal bipyramids that share corners with three equivalent Ca(4)N5 square pyramids,  a cornercorner with one Nb(1)N4 tetrahedra, corners with two equivalent Nb(2)N4 tetrahedra,  a cornercorner with one Ca(7)N4 trigonal pyramid,  an edgeedge with one Ca(6)N6 octahedra,  an edgeedge with one Ca(3)N5 square pyramid,  an edgeedge with one Ca(4)N5 square pyramid, edges with two equivalent Ca(1)N5 trigonal bipyramids, and edges with two equivalent Ca(2)N5 trigonal bipyramids. In the second Ca site, Ca(2) is bonded to one N(2), one N(3), one N(8), and two equivalent N(5) atoms to form CaN5 trigonal bipyramids that share corners with three equivalent Ca(6)N6 octahedra,  a cornercorner with one Nb(1)N4 tetrahedra, corners with two equivalent Nb(2)N4 tetrahedra,  a cornercorner with one Ca(7)N4 trigonal pyramid,  an edgeedge with one Ca(3)N5 square pyramid, edges with two equivalent Ca(4)N5 square pyramids, and edges with four equivalent Ca(1)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-10°. In the third Ca site, Ca(3) is bonded to one N(4), two equivalent N(1), and two equivalent N(5) atoms to form CaN5 square pyramids that share corners with two equivalent Ca(4)N5 square pyramids, corners with three equivalent Nb(2)N4 tetrahedra, corners with two equivalent Ca(7)N4 trigonal pyramids, edges with two equivalent Ca(6)N6 octahedra, edges with two equivalent Ca(4)N5 square pyramids,  an edgeedge with one Nb(1)N4 tetrahedra,  an edgeedge with one Ca(2)N5 trigonal bipyramid, and edges with two equivalent Ca(1)N5 trigonal bipyramids. In the fourth Ca site, Ca(4) is bonded to one N(1), one N(4), one N(5), one N(6), and one N(8) atom to form CaN5 square pyramids that share  a cornercorner with one Ca(3)N5 square pyramid,  a cornercorner with one Ca(4)N5 square pyramid, corners with three equivalent Ca(1)N5 trigonal bipyramids,  a cornercorner with one Ca(7)N4 trigonal pyramid, edges with two equivalent Ca(6)N6 octahedra,  an edgeedge with one Ca(3)N5 square pyramid,  an edgeedge with one Ca(4)N5 square pyramid,  an edgeedge with one Nb(1)N4 tetrahedra,  an edgeedge with one Nb(2)N4 tetrahedra,  an edgeedge with one Ca(1)N5 trigonal bipyramid, and  an edgeedge with one Ca(2)N5 trigonal bipyramid. In the fifth Ca site, Ca(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(6), and one N(7) atom. In the sixth Ca site, Ca(6) is bonded to one N(6), one N(8), two equivalent N(1), and two equivalent N(5) atoms to form CaN6 octahedra that share corners with three equivalent Nb(1)N4 tetrahedra, corners with three equivalent Ca(2)N5 trigonal bipyramids, edges with two equivalent Ca(3)N5 square pyramids, edges with four equivalent Ca(4)N5 square pyramids,  an edgeedge with one Nb(2)N4 tetrahedra, edges with two equivalent Ca(1)N5 trigonal bipyramids, and  an edgeedge with one Ca(7)N4 trigonal pyramid. In the seventh Ca site, Ca(7) is bonded to one N(2), one N(7), and two equivalent N(1) atoms to form distorted CaN4 trigonal pyramids that share corners with two equivalent Ca(3)N5 square pyramids, corners with two equivalent Ca(4)N5 square pyramids,  a cornercorner with one Nb(2)N4 tetrahedra, corners with two equivalent Nb(1)N4 tetrahedra,  a cornercorner with one Ca(2)N5 trigonal bipyramid, corners with two equivalent Ca(1)N5 trigonal bipyramids, and  an edgeedge with one Ca(6)N6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(3), one N(6), and two equivalent N(1) atoms to form NbN4 tetrahedra that share corners with three equivalent Ca(6)N6 octahedra,  a cornercorner with one Ca(2)N5 trigonal bipyramid, corners with two equivalent Ca(1)N5 trigonal bipyramids, corners with two equivalent Ca(7)N4 trigonal pyramids,  an edgeedge with one Ca(3)N5 square pyramid, and edges with two equivalent Ca(4)N5 square pyramids. The corner-sharing octahedral tilt angles range from 10-15°. In the second Nb site, Nb(2) is bonded to one N(4), one N(7), and two equivalent N(5) atoms to form NbN4 tetrahedra that share corners with three equivalent Ca(3)N5 square pyramids, corners with two equivalent Ca(2)N5 trigonal bipyramids, corners with four equivalent Ca(1)N5 trigonal bipyramids,  a cornercorner with one Ca(7)N4 trigonal pyramid,  an edgeedge with one Ca(6)N6 octahedra, and edges with two equivalent Ca(4)N5 square pyramids. There are eight inequivalent N sites. In the first N site, N(8) is bonded to one Ca(2), one Ca(6), two equivalent Ca(1), and two equivalent Ca(4) atoms to form NCa6 octahedra that share corners with three equivalent N(6)Ca5Nb octahedra, edges with two equivalent N(1)Ca5Nb octahedra, edges with two equivalent N(4)Ca5Nb octahedra, edges with four equivalent N(5)Ca5Nb octahedra, and  a faceface with one N(2)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second N site, N(1) is bonded to one Ca(3), one Ca(4), one Ca(5), one Ca(6), one Ca(7), and one Nb(1) atom to form NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra, corners with three equivalent N(5)Ca5Nb octahedra,  an edgeedge with one N(4)Ca5Nb octahedra,  an edgeedge with one N(5)Ca5Nb octahedra,  an edgeedge with one N(8)Ca6 octahedra, edges with two equivalent N(1)Ca5Nb octahedra, and edges with two equivalent N(6)Ca5Nb octahedra. The corner-sharing octahedral tilt angles range from 7-56°. In the third N site, N(2) is bonded to one Ca(2), one Ca(7), two equivalent Ca(1), and two equivalent Ca(5) atoms to form NCa6 octahedra that share corners with two equivalent N(4)Ca5Nb octahedra, corners with two equivalent N(6)Ca5Nb octahedra, corners with four equivalent N(1)Ca5Nb octahedra, corners with four equivalent N(5)Ca5Nb octahedra, and  a faceface with one N(8)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the fourth N site, N(3) is bonded in a rectangular see-saw-like geometry to one Ca(2), two equivalent Ca(1), and one Nb(1) atom. In the fifth N site, N(4) is bonded to one Ca(3), two equivalent Ca(1), two equivalent Ca(4), and one Nb(2) atom to form NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra,  an edgeedge with one N(6)Ca5Nb octahedra, edges with two equivalent N(1)Ca5Nb octahedra, edges with two equivalent N(8)Ca6 octahedra, and edges with four equivalent N(5)Ca5Nb octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth N site, N(5) is bonded to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Ca(6), and one Nb(2) atom to form NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra, corners with three equivalent N(1)Ca5Nb octahedra,  an edgeedge with one N(1)Ca5Nb octahedra,  an edgeedge with one N(6)Ca5Nb octahedra, edges with two equivalent N(4)Ca5Nb octahedra, edges with two equivalent N(5)Ca5Nb octahedra, and edges with two equivalent N(8)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. In the seventh N site, N(6) is bonded to one Ca(6), two equivalent Ca(4), two equivalent Ca(5), and one Nb(1) atom to form distorted NCa5Nb octahedra that share corners with two equivalent N(2)Ca6 octahedra, corners with three equivalent N(8)Ca6 octahedra,  an edgeedge with one N(4)Ca5Nb octahedra, edges with two equivalent N(5)Ca5Nb octahedra, and edges with four equivalent N(1)Ca5Nb octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eighth N site, N(7) is bonded in a rectangular see-saw-like geometry to one Ca(7), two equivalent Ca(5), and one Nb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5NbN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.940
_cell_length_b   6.940
_cell_length_c   8.830
_cell_angle_alpha   80.961
_cell_angle_beta   80.961
_cell_angle_gamma   60.194
_symmetry_Int_Tables_number   1
_cell_volume   362.861
_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  0.876  0.358  0.839  1.0
  Ca  Ca1  1  0.873  0.873  0.826  1.0
  Ca  Ca2  1  0.734  0.734  0.534  1.0
  Ca  Ca3  1  0.748  0.258  0.508  1.0
  Ca  Ca4  1  0.619  0.142  0.149  1.0
  Ca  Ca5  1  0.358  0.876  0.839  1.0
  Ca  Ca6  1  0.258  0.748  0.508  1.0
  Ca  Ca7  1  0.241  0.241  0.490  1.0
  Ca  Ca8  1  0.145  0.145  0.164  1.0
  Ca  Ca9  1  0.142  0.619  0.149  1.0
  Nb  Nb10  1  0.633  0.633  0.220  1.0
  Nb  Nb11  1  0.370  0.370  0.770  1.0
  N  N12  1  0.918  0.468  0.323  1.0
  N  N13  1  0.994  0.994  0.031  1.0
  N  N14  1  0.682  0.682  0.999  1.0
  N  N15  1  0.538  0.538  0.692  1.0
  N  N16  1  0.468  0.918  0.323  1.0
  N  N17  1  0.540  0.085  0.672  1.0
  N  N18  1  0.466  0.466  0.300  1.0
  N  N19  1  0.318  0.318  0.991  1.0
  N  N20  1  0.057  0.057  0.646  1.0
  N  N21  1  0.085  0.540  0.672  1.0
[/CIF]
.