The crystal structure described by Na17Ba14CaN6 crystallizes in the triclinic P-1 space group. There are nine inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Na(2), two equivalent Na(4), two equivalent Na(5), two equivalent Ba(1), two equivalent Ba(5), and two equivalent Ba(7) atoms to form NaBa6Na6 cuboctahedra that share corners with two equivalent N(1)Ba5Ca octahedra, corners with four equivalent N(2)Ba5Ca octahedra, edges with two equivalent N(3)Ba5Ca octahedra, and faces with two equivalent Na(2)Ba5Na7 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-47°. In the second Na site, Na(2) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), one Na(8), one Ba(1), one Ba(5), one Ba(7), and two equivalent Ba(6) atoms to form distorted NaBa5Na7 cuboctahedra that share  a cornercorner with one Na(2)Ba5Na7 cuboctahedra,  a cornercorner with one N(1)Ba5Ca octahedra, corners with two equivalent N(2)Ba5Ca octahedra, corners with two equivalent N(3)Ba5Ca octahedra,  an edgeedge with one Na(2)Ba5Na7 cuboctahedra,  an edgeedge with one N(1)Ba5Ca octahedra, and  a faceface with one Na(1)Ba6Na6 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-48°. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one Na(2), one Na(3), one Na(7), one Na(9), one Ba(4), one Ba(6), and one Ba(7) atom. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(8), one Na(9), one Ba(2), one Ba(3), and one Ba(5) atom. In the fifth Na site, Na(5) is bonded in a 10-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(6), one Na(7), one Na(8), one Na(9), one Ba(4), one Ba(5), and one Ba(7) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one Na(2), one Na(5), one Na(8), one Na(9), one Ba(1), one Ba(5), and one Ba(6) atom. In the seventh Na site, Na(7) is bonded in a 9-coordinate geometry to one Na(2), one Na(3), one Na(5), one Na(7), one Na(8), one Na(9), one Ba(2), one Ba(4), and one Ba(7) atom. In the eighth Na site, Na(8) is bonded in a 8-coordinate geometry to one Na(2), one Na(4), one Na(5), one Na(6), one Na(7), one Na(8), one Na(9), and one Ba(2) atom. In the ninth Na site, Na(9) is bonded in a 8-coordinate geometry to one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), one Na(8), one Ba(6), and one Ba(7) atom. There are seven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Na(6), one N(1), one N(2), and one N(3) atom. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Na(4), one Na(7), one Na(8), one N(1), one N(2), and one N(3) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one Na(4), one N(1), one N(2), and one N(3) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Na(3), one Na(5), one Na(7), one N(1), one N(2), and one N(3) atom. In the fifth Ba site, Ba(5) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(4), one Na(5), one Na(6), and one N(2) atom. In the sixth Ba site, Ba(6) is bonded in a single-bond geometry to one Na(3), one Na(6), one Na(9), two equivalent Na(2), and one N(1) atom. In the seventh Ba site, Ba(7) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(3), one Na(5), one Na(7), one Na(9), and one N(3) atom. Ca(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(6), and one Ca(1) atom to form distorted NBa5Ca octahedra that share  a cornercorner with one Na(2)Ba5Na7 cuboctahedra,  a cornercorner with one Na(1)Ba6Na6 cuboctahedra,  a cornercorner with one N(1)Ba5Ca octahedra,  an edgeedge with one Na(2)Ba5Na7 cuboctahedra, faces with two equivalent N(2)Ba5Ca octahedra, and faces with two equivalent N(3)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(2)Ba5Na7 cuboctahedra, corners with two equivalent Na(1)Ba6Na6 cuboctahedra,  a cornercorner with one N(2)Ba5Ca octahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(3)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(7), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(2)Ba5Na7 cuboctahedra,  a cornercorner with one N(3)Ba5Ca octahedra,  an edgeedge with one Na(1)Ba6Na6 cuboctahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba14Na17CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.174
_cell_length_b   12.044
_cell_length_c   13.727
_cell_angle_alpha   66.686
_cell_angle_beta   67.611
_cell_angle_gamma   78.801
_symmetry_Int_Tables_number   1
_cell_volume   1566.545
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.369  0.779  0.446  1.0
  Ba  Ba1  1  0.631  0.221  0.554  1.0
  Ba  Ba2  1  0.276  0.309  0.697  1.0
  Ba  Ba3  1  0.724  0.691  0.303  1.0
  Ba  Ba4  1  0.263  0.521  0.406  1.0
  Ba  Ba5  1  0.737  0.479  0.594  1.0
  Ba  Ba6  1  0.385  0.569  0.734  1.0
  Ba  Ba7  1  0.615  0.431  0.266  1.0
  Ba  Ba8  1  0.342  0.162  0.457  1.0
  Ba  Ba9  1  0.658  0.838  0.543  1.0
  Ba  Ba10  1  0.476  0.789  0.119  1.0
  Ba  Ba11  1  0.524  0.211  0.881  1.0
  Ba  Ba12  1  0.030  0.618  0.678  1.0
  Ba  Ba13  1  0.970  0.382  0.322  1.0
  Na  Na14  1  0.000  0.000  0.500  1.0
  Na  Na15  1  0.237  0.096  0.209  1.0
  Na  Na16  1  0.763  0.904  0.791  1.0
  Na  Na17  1  0.631  0.599  0.895  1.0
  Na  Na18  1  0.369  0.401  0.105  1.0
  Na  Na19  1  0.040  0.816  0.311  1.0
  Na  Na20  1  0.960  0.184  0.689  1.0
  Na  Na21  1  0.136  0.893  0.754  1.0
  Na  Na22  1  0.864  0.107  0.246  1.0
  Na  Na23  1  0.587  0.086  0.187  1.0
  Na  Na24  1  0.413  0.914  0.813  1.0
  Na  Na25  1  0.905  0.645  0.984  1.0
  Na  Na26  1  0.095  0.355  0.016  1.0
  Na  Na27  1  0.852  0.972  0.992  1.0
  Na  Na28  1  0.148  0.028  0.008  1.0
  Na  Na29  1  0.169  0.689  0.056  1.0
  Na  Na30  1  0.831  0.311  0.944  1.0
  Ca  Ca31  1  0.500  0.500  0.500  1.0
  N  N32  1  0.488  0.642  0.307  1.0
  N  N33  1  0.512  0.358  0.693  1.0
  N  N34  1  0.426  0.327  0.476  1.0
  N  N35  1  0.574  0.673  0.524  1.0
  N  N36  1  0.737  0.441  0.407  1.0
  N  N37  1  0.263  0.559  0.593  1.0
[/CIF]
.
The crystal structure described by Na17Ba14CaN6 crystallizes in the triclinic P-1 space group. There are nine inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Na(2), two equivalent Na(4), two equivalent Na(5), two equivalent Ba(1), two equivalent Ba(5), and two equivalent Ba(7) atoms to form NaBa6Na6 cuboctahedra that share corners with two equivalent N(1)Ba5Ca octahedra, corners with four equivalent N(2)Ba5Ca octahedra, edges with two equivalent N(3)Ba5Ca octahedra, and faces with two equivalent Na(2)Ba5Na7 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-47°. In the second Na site, Na(2) is bonded to one Na(1), one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), one Na(8), one Ba(1), one Ba(5), one Ba(7), and two equivalent Ba(6) atoms to form distorted NaBa5Na7 cuboctahedra that share  a cornercorner with one Na(2)Ba5Na7 cuboctahedra,  a cornercorner with one N(1)Ba5Ca octahedra, corners with two equivalent N(2)Ba5Ca octahedra, corners with two equivalent N(3)Ba5Ca octahedra,  an edgeedge with one Na(2)Ba5Na7 cuboctahedra,  an edgeedge with one N(1)Ba5Ca octahedra, and  a faceface with one Na(1)Ba6Na6 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-48°. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one Na(2), one Na(3), one Na(7), one Na(9), one Ba(4), one Ba(6), and one Ba(7) atom. In the fourth Na site, Na(4) is bonded in a 8-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(8), one Na(9), one Ba(2), one Ba(3), and one Ba(5) atom. In the fifth Na site, Na(5) is bonded in a 10-coordinate geometry to one Na(1), one Na(2), one Na(4), one Na(6), one Na(7), one Na(8), one Na(9), one Ba(4), one Ba(5), and one Ba(7) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one Na(2), one Na(5), one Na(8), one Na(9), one Ba(1), one Ba(5), and one Ba(6) atom. In the seventh Na site, Na(7) is bonded in a 9-coordinate geometry to one Na(2), one Na(3), one Na(5), one Na(7), one Na(8), one Na(9), one Ba(2), one Ba(4), and one Ba(7) atom. In the eighth Na site, Na(8) is bonded in a 8-coordinate geometry to one Na(2), one Na(4), one Na(5), one Na(6), one Na(7), one Na(8), one Na(9), and one Ba(2) atom. In the ninth Na site, Na(9) is bonded in a 8-coordinate geometry to one Na(3), one Na(4), one Na(5), one Na(6), one Na(7), one Na(8), one Ba(6), and one Ba(7) atom. There are seven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Na(6), one N(1), one N(2), and one N(3) atom. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Na(4), one Na(7), one Na(8), one N(1), one N(2), and one N(3) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to one Na(4), one N(1), one N(2), and one N(3) atom. In the fourth Ba site, Ba(4) is bonded in a 3-coordinate geometry to one Na(3), one Na(5), one Na(7), one N(1), one N(2), and one N(3) atom. In the fifth Ba site, Ba(5) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(4), one Na(5), one Na(6), and one N(2) atom. In the sixth Ba site, Ba(6) is bonded in a single-bond geometry to one Na(3), one Na(6), one Na(9), two equivalent Na(2), and one N(1) atom. In the seventh Ba site, Ba(7) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(3), one Na(5), one Na(7), one Na(9), and one N(3) atom. Ca(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(6), and one Ca(1) atom to form distorted NBa5Ca octahedra that share  a cornercorner with one Na(2)Ba5Na7 cuboctahedra,  a cornercorner with one Na(1)Ba6Na6 cuboctahedra,  a cornercorner with one N(1)Ba5Ca octahedra,  an edgeedge with one Na(2)Ba5Na7 cuboctahedra, faces with two equivalent N(2)Ba5Ca octahedra, and faces with two equivalent N(3)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. In the second N site, N(2) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(5), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(2)Ba5Na7 cuboctahedra, corners with two equivalent Na(1)Ba6Na6 cuboctahedra,  a cornercorner with one N(2)Ba5Ca octahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(3)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Ba(7), and one Ca(1) atom to form distorted NBa5Ca octahedra that share corners with two equivalent Na(2)Ba5Na7 cuboctahedra,  a cornercorner with one N(3)Ba5Ca octahedra,  an edgeedge with one Na(1)Ba6Na6 cuboctahedra, faces with two equivalent N(1)Ba5Ca octahedra, and faces with two equivalent N(2)Ba5Ca octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ba14Na17CaN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.174
_cell_length_b   12.044
_cell_length_c   13.727
_cell_angle_alpha   66.686
_cell_angle_beta   67.611
_cell_angle_gamma   78.801
_symmetry_Int_Tables_number   1
_cell_volume   1566.545
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.369  0.779  0.446  1.0
  Ba  Ba1  1  0.631  0.221  0.554  1.0
  Ba  Ba2  1  0.276  0.309  0.697  1.0
  Ba  Ba3  1  0.724  0.691  0.303  1.0
  Ba  Ba4  1  0.263  0.521  0.406  1.0
  Ba  Ba5  1  0.737  0.479  0.594  1.0
  Ba  Ba6  1  0.385  0.569  0.734  1.0
  Ba  Ba7  1  0.615  0.431  0.266  1.0
  Ba  Ba8  1  0.342  0.162  0.457  1.0
  Ba  Ba9  1  0.658  0.838  0.543  1.0
  Ba  Ba10  1  0.476  0.789  0.119  1.0
  Ba  Ba11  1  0.524  0.211  0.881  1.0
  Ba  Ba12  1  0.030  0.618  0.678  1.0
  Ba  Ba13  1  0.970  0.382  0.322  1.0
  Na  Na14  1  0.000  0.000  0.500  1.0
  Na  Na15  1  0.237  0.096  0.209  1.0
  Na  Na16  1  0.763  0.904  0.791  1.0
  Na  Na17  1  0.631  0.599  0.895  1.0
  Na  Na18  1  0.369  0.401  0.105  1.0
  Na  Na19  1  0.040  0.816  0.311  1.0
  Na  Na20  1  0.960  0.184  0.689  1.0
  Na  Na21  1  0.136  0.893  0.754  1.0
  Na  Na22  1  0.864  0.107  0.246  1.0
  Na  Na23  1  0.587  0.086  0.187  1.0
  Na  Na24  1  0.413  0.914  0.813  1.0
  Na  Na25  1  0.905  0.645  0.984  1.0
  Na  Na26  1  0.095  0.355  0.016  1.0
  Na  Na27  1  0.852  0.972  0.992  1.0
  Na  Na28  1  0.148  0.028  0.008  1.0
  Na  Na29  1  0.169  0.689  0.056  1.0
  Na  Na30  1  0.831  0.311  0.944  1.0
  Ca  Ca31  1  0.500  0.500  0.500  1.0
  N  N32  1  0.488  0.642  0.307  1.0
  N  N33  1  0.512  0.358  0.693  1.0
  N  N34  1  0.426  0.327  0.476  1.0
  N  N35  1  0.574  0.673  0.524  1.0
  N  N36  1  0.737  0.441  0.407  1.0
  N  N37  1  0.263  0.559  0.593  1.0
[/CIF]
.