The structure described by Ba9(TaN6)2 crystallizes in the triclinic P-1 space group. There are nine inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(10), one N(11), one N(5), one N(6), one N(9), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to one N(10), one N(12), one N(3), one N(6), one N(7), and one N(8) atom to form distorted BaN6 octahedra that share  a cornercorner with one Ba(6)N6 octahedra,  a cornercorner with one Ba(9)N5 square pyramid,  a cornercorner with one Ta(1)N4 tetrahedra,  an edgeedge with one Ba(6)N6 octahedra, edges with two equivalent Ba(3)N6 octahedra,  an edgeedge with one Ba(9)N5 square pyramid,  an edgeedge with one Ta(2)N4 tetrahedra, and  an edgeedge with one Ba(4)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. In the third Ba site, Ba(3) is bonded to one N(10), one N(11), one N(3), one N(6), one N(7), and one N(9) atom to form distorted BaN6 octahedra that share corners with two equivalent Ba(6)N6 octahedra,  a cornercorner with one Ta(1)N4 tetrahedra, edges with two equivalent Ba(2)N6 octahedra, edges with two equivalent Ba(9)N5 square pyramids,  an edgeedge with one Ta(2)N4 tetrahedra, and  an edgeedge with one Ba(4)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-19°. In the fourth Ba site, Ba(4) is bonded to one N(1), one N(12), one N(2), one N(7), and one N(9) atom to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Ba(9)N5 square pyramids,  a cornercorner with one Ta(2)N4 tetrahedra, corners with three equivalent Ta(1)N4 tetrahedra,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(3)N6 octahedra, and edges with two equivalent Ba(6)N6 octahedra. In the fifth Ba site, Ba(5) is bonded in a 3-coordinate geometry to one N(1), one N(12), one N(4), one N(5), one N(8), and two equivalent N(3) atoms. In the sixth Ba site, Ba(6) is bonded to one N(1), one N(10), one N(12), one N(6), and two equivalent N(2) atoms to form distorted BaN6 octahedra that share  a cornercorner with one Ba(2)N6 octahedra, corners with two equivalent Ba(3)N6 octahedra,  a cornercorner with one Ba(9)N5 square pyramid,  a cornercorner with one Ta(1)N4 tetrahedra,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(6)N6 octahedra,  an edgeedge with one Ba(9)N5 square pyramid,  an edgeedge with one Ta(1)N4 tetrahedra,  an edgeedge with one Ta(2)N4 tetrahedra, and edges with two equivalent Ba(4)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-38°. In the seventh Ba site, Ba(7) is bonded in a 5-coordinate geometry to one N(10), one N(11), one N(5), and two equivalent N(8) atoms. In the eighth Ba site, Ba(8) is bonded in a 7-coordinate geometry to one N(1), one N(4), one N(5), one N(7), one N(8), and two equivalent N(11) atoms. In the ninth Ba site, Ba(9) is bonded to one N(10), one N(12), one N(6), and two equivalent N(9) atoms to form distorted BaN5 square pyramids that share  a cornercorner with one Ba(2)N6 octahedra,  a cornercorner with one Ba(6)N6 octahedra,  a cornercorner with one Ta(1)N4 tetrahedra,  a cornercorner with one Ta(2)N4 tetrahedra, corners with three equivalent Ba(4)N5 trigonal bipyramids,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(6)N6 octahedra, edges with two equivalent Ba(3)N6 octahedra,  an edgeedge with one Ba(9)N5 square pyramid, and  an edgeedge with one Ta(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 78-87°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(12), one N(2), one N(5), and one N(9) atom to form TaN4 tetrahedra that share  a cornercorner with one Ba(2)N6 octahedra,  a cornercorner with one Ba(3)N6 octahedra,  a cornercorner with one Ba(6)N6 octahedra,  a cornercorner with one Ba(9)N5 square pyramid, corners with three equivalent Ba(4)N5 trigonal bipyramids,  an edgeedge with one Ba(6)N6 octahedra, and  an edgeedge with one Ba(9)N5 square pyramid. The corner-sharing octahedral tilt angles range from 55-84°. In the second Ta site, Ta(2) is bonded to one N(1), one N(11), one N(6), and one N(8) atom to form TaN4 tetrahedra that share  a cornercorner with one Ba(9)N5 square pyramid,  a cornercorner with one Ba(4)N5 trigonal bipyramid,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(3)N6 octahedra, and  an edgeedge with one Ba(6)N6 octahedra. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), one Ba(8), and one Ta(2) atom. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(6), and one Ta(1) atom to form distorted NBa5Ta octahedra that share corners with two equivalent N(10)Ba6 octahedra,  an edgeedge with one N(10)Ba6 octahedra, and edges with two equivalent N(2)Ba5Ta octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one N(4) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ba(5), one Ba(8), one N(3), and one N(7) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), one Ba(7), one Ba(8), and one Ta(1) atom. In the sixth N site, N(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(6), one Ba(9), and one Ta(2) atom. In the seventh N site, N(7) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(8), and one N(4) atom. In the eighth N site, N(8) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), one Ba(8), two equivalent Ba(7), and one Ta(2) atom. In the ninth N site, N(9) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(9), and one Ta(1) atom. In the tenth N site, N(10) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(6), one Ba(7), and one Ba(9) atom to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the eleventh N site, N(11) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(7), two equivalent Ba(8), and one Ta(2) atom. In the twelfth N site, N(12) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), one Ba(6), one Ba(9), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba9(TaN6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.172
_cell_length_b   9.798
_cell_length_c   12.903
_cell_angle_alpha   76.427
_cell_angle_beta   85.877
_cell_angle_gamma   87.876
_symmetry_Int_Tables_number   1
_cell_volume   1001.428
_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
  Ba  Ba0  1  0.468  0.621  0.127  1.0
  Ba  Ba1  1  0.989  0.929  0.268  1.0
  Ba  Ba2  1  0.457  0.924  0.264  1.0
  Ba  Ba3  1  0.266  0.702  0.848  1.0
  Ba  Ba4  1  0.961  0.751  0.626  1.0
  Ba  Ba5  1  0.008  0.381  0.892  1.0
  Ba  Ba6  1  0.543  0.076  0.736  1.0
  Ba  Ba7  1  0.173  0.584  0.381  1.0
  Ba  Ba8  1  0.011  0.071  0.732  1.0
  Ba  Ba9  1  0.532  0.379  0.873  1.0
  Ba  Ba10  1  0.827  0.416  0.619  1.0
  Ba  Ba11  1  0.039  0.249  0.374  1.0
  Ba  Ba12  1  0.502  0.667  0.581  1.0
  Ba  Ba13  1  0.257  0.015  0.002  1.0
  Ba  Ba14  1  0.743  0.985  0.998  1.0
  Ba  Ba15  1  0.734  0.298  0.152  1.0
  Ba  Ba16  1  0.992  0.619  0.108  1.0
  Ba  Ba17  1  0.498  0.333  0.419  1.0
  Ta  Ta18  1  0.731  0.702  0.878  1.0
  Ta  Ta19  1  0.731  0.636  0.339  1.0
  Ta  Ta20  1  0.269  0.364  0.661  1.0
  Ta  Ta21  1  0.269  0.298  0.122  1.0
  N  N22  1  0.196  0.548  0.693  1.0
  N  N23  1  0.262  0.468  0.004  1.0
  N  N24  1  0.214  0.946  0.448  1.0
  N  N25  1  0.261  0.937  0.535  1.0
  N  N26  1  0.709  0.636  0.745  1.0
  N  N27  1  0.754  0.792  0.209  1.0
  N  N28  1  0.303  0.924  0.623  1.0
  N  N29  1  0.148  0.320  0.546  1.0
  N  N30  1  0.543  0.828  0.912  1.0
  N  N31  1  0.785  0.198  0.820  1.0
  N  N32  1  0.697  0.076  0.377  1.0
  N  N33  1  0.738  0.532  0.996  1.0
  N  N34  1  0.804  0.452  0.307  1.0
  N  N35  1  0.504  0.368  0.620  1.0
  N  N36  1  0.215  0.802  0.180  1.0
  N  N37  1  0.739  0.063  0.465  1.0
  N  N38  1  0.786  0.054  0.552  1.0
  N  N39  1  0.062  0.197  0.127  1.0
  N  N40  1  0.291  0.364  0.255  1.0
  N  N41  1  0.852  0.680  0.454  1.0
  N  N42  1  0.938  0.803  0.873  1.0
  N  N43  1  0.496  0.632  0.380  1.0
  N  N44  1  0.457  0.172  0.088  1.0
  N  N45  1  0.246  0.208  0.791  1.0
[/CIF]
.
The structure described by Ba9(TaN6)2 crystallizes in the triclinic P-1 space group. There are nine inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one N(10), one N(11), one N(5), one N(6), one N(9), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded to one N(10), one N(12), one N(3), one N(6), one N(7), and one N(8) atom to form distorted BaN6 octahedra that share  a cornercorner with one Ba(6)N6 octahedra,  a cornercorner with one Ba(9)N5 square pyramid,  a cornercorner with one Ta(1)N4 tetrahedra,  an edgeedge with one Ba(6)N6 octahedra, edges with two equivalent Ba(3)N6 octahedra,  an edgeedge with one Ba(9)N5 square pyramid,  an edgeedge with one Ta(2)N4 tetrahedra, and  an edgeedge with one Ba(4)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. In the third Ba site, Ba(3) is bonded to one N(10), one N(11), one N(3), one N(6), one N(7), and one N(9) atom to form distorted BaN6 octahedra that share corners with two equivalent Ba(6)N6 octahedra,  a cornercorner with one Ta(1)N4 tetrahedra, edges with two equivalent Ba(2)N6 octahedra, edges with two equivalent Ba(9)N5 square pyramids,  an edgeedge with one Ta(2)N4 tetrahedra, and  an edgeedge with one Ba(4)N5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-19°. In the fourth Ba site, Ba(4) is bonded to one N(1), one N(12), one N(2), one N(7), and one N(9) atom to form distorted BaN5 trigonal bipyramids that share corners with three equivalent Ba(9)N5 square pyramids,  a cornercorner with one Ta(2)N4 tetrahedra, corners with three equivalent Ta(1)N4 tetrahedra,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(3)N6 octahedra, and edges with two equivalent Ba(6)N6 octahedra. In the fifth Ba site, Ba(5) is bonded in a 3-coordinate geometry to one N(1), one N(12), one N(4), one N(5), one N(8), and two equivalent N(3) atoms. In the sixth Ba site, Ba(6) is bonded to one N(1), one N(10), one N(12), one N(6), and two equivalent N(2) atoms to form distorted BaN6 octahedra that share  a cornercorner with one Ba(2)N6 octahedra, corners with two equivalent Ba(3)N6 octahedra,  a cornercorner with one Ba(9)N5 square pyramid,  a cornercorner with one Ta(1)N4 tetrahedra,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(6)N6 octahedra,  an edgeedge with one Ba(9)N5 square pyramid,  an edgeedge with one Ta(1)N4 tetrahedra,  an edgeedge with one Ta(2)N4 tetrahedra, and edges with two equivalent Ba(4)N5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-38°. In the seventh Ba site, Ba(7) is bonded in a 5-coordinate geometry to one N(10), one N(11), one N(5), and two equivalent N(8) atoms. In the eighth Ba site, Ba(8) is bonded in a 7-coordinate geometry to one N(1), one N(4), one N(5), one N(7), one N(8), and two equivalent N(11) atoms. In the ninth Ba site, Ba(9) is bonded to one N(10), one N(12), one N(6), and two equivalent N(9) atoms to form distorted BaN5 square pyramids that share  a cornercorner with one Ba(2)N6 octahedra,  a cornercorner with one Ba(6)N6 octahedra,  a cornercorner with one Ta(1)N4 tetrahedra,  a cornercorner with one Ta(2)N4 tetrahedra, corners with three equivalent Ba(4)N5 trigonal bipyramids,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(6)N6 octahedra, edges with two equivalent Ba(3)N6 octahedra,  an edgeedge with one Ba(9)N5 square pyramid, and  an edgeedge with one Ta(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 78-87°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(12), one N(2), one N(5), and one N(9) atom to form TaN4 tetrahedra that share  a cornercorner with one Ba(2)N6 octahedra,  a cornercorner with one Ba(3)N6 octahedra,  a cornercorner with one Ba(6)N6 octahedra,  a cornercorner with one Ba(9)N5 square pyramid, corners with three equivalent Ba(4)N5 trigonal bipyramids,  an edgeedge with one Ba(6)N6 octahedra, and  an edgeedge with one Ba(9)N5 square pyramid. The corner-sharing octahedral tilt angles range from 55-84°. In the second Ta site, Ta(2) is bonded to one N(1), one N(11), one N(6), and one N(8) atom to form TaN4 tetrahedra that share  a cornercorner with one Ba(9)N5 square pyramid,  a cornercorner with one Ba(4)N5 trigonal bipyramid,  an edgeedge with one Ba(2)N6 octahedra,  an edgeedge with one Ba(3)N6 octahedra, and  an edgeedge with one Ba(6)N6 octahedra. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), one Ba(8), and one Ta(2) atom. In the second N site, N(2) is bonded to one Ba(4), two equivalent Ba(1), two equivalent Ba(6), and one Ta(1) atom to form distorted NBa5Ta octahedra that share corners with two equivalent N(10)Ba6 octahedra,  an edgeedge with one N(10)Ba6 octahedra, and edges with two equivalent N(2)Ba5Ta octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(5), and one N(4) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to one Ba(5), one Ba(8), one N(3), and one N(7) atom. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(5), one Ba(7), one Ba(8), and one Ta(1) atom. In the sixth N site, N(6) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(6), one Ba(9), and one Ta(2) atom. In the seventh N site, N(7) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), one Ba(8), and one N(4) atom. In the eighth N site, N(8) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(5), one Ba(8), two equivalent Ba(7), and one Ta(2) atom. In the ninth N site, N(9) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(9), and one Ta(1) atom. In the tenth N site, N(10) is bonded to one Ba(1), one Ba(2), one Ba(3), one Ba(6), one Ba(7), and one Ba(9) atom to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the eleventh N site, N(11) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(7), two equivalent Ba(8), and one Ta(2) atom. In the twelfth N site, N(12) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), one Ba(6), one Ba(9), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba9(TaN6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.172
_cell_length_b   9.798
_cell_length_c   12.903
_cell_angle_alpha   76.427
_cell_angle_beta   85.877
_cell_angle_gamma   87.876
_symmetry_Int_Tables_number   1
_cell_volume   1001.428
_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
  Ba  Ba0  1  0.468  0.621  0.127  1.0
  Ba  Ba1  1  0.989  0.929  0.268  1.0
  Ba  Ba2  1  0.457  0.924  0.264  1.0
  Ba  Ba3  1  0.266  0.702  0.848  1.0
  Ba  Ba4  1  0.961  0.751  0.626  1.0
  Ba  Ba5  1  0.008  0.381  0.892  1.0
  Ba  Ba6  1  0.543  0.076  0.736  1.0
  Ba  Ba7  1  0.173  0.584  0.381  1.0
  Ba  Ba8  1  0.011  0.071  0.732  1.0
  Ba  Ba9  1  0.532  0.379  0.873  1.0
  Ba  Ba10  1  0.827  0.416  0.619  1.0
  Ba  Ba11  1  0.039  0.249  0.374  1.0
  Ba  Ba12  1  0.502  0.667  0.581  1.0
  Ba  Ba13  1  0.257  0.015  0.002  1.0
  Ba  Ba14  1  0.743  0.985  0.998  1.0
  Ba  Ba15  1  0.734  0.298  0.152  1.0
  Ba  Ba16  1  0.992  0.619  0.108  1.0
  Ba  Ba17  1  0.498  0.333  0.419  1.0
  Ta  Ta18  1  0.731  0.702  0.878  1.0
  Ta  Ta19  1  0.731  0.636  0.339  1.0
  Ta  Ta20  1  0.269  0.364  0.661  1.0
  Ta  Ta21  1  0.269  0.298  0.122  1.0
  N  N22  1  0.196  0.548  0.693  1.0
  N  N23  1  0.262  0.468  0.004  1.0
  N  N24  1  0.214  0.946  0.448  1.0
  N  N25  1  0.261  0.937  0.535  1.0
  N  N26  1  0.709  0.636  0.745  1.0
  N  N27  1  0.754  0.792  0.209  1.0
  N  N28  1  0.303  0.924  0.623  1.0
  N  N29  1  0.148  0.320  0.546  1.0
  N  N30  1  0.543  0.828  0.912  1.0
  N  N31  1  0.785  0.198  0.820  1.0
  N  N32  1  0.697  0.076  0.377  1.0
  N  N33  1  0.738  0.532  0.996  1.0
  N  N34  1  0.804  0.452  0.307  1.0
  N  N35  1  0.504  0.368  0.620  1.0
  N  N36  1  0.215  0.802  0.180  1.0
  N  N37  1  0.739  0.063  0.465  1.0
  N  N38  1  0.786  0.054  0.552  1.0
  N  N39  1  0.062  0.197  0.127  1.0
  N  N40  1  0.291  0.364  0.255  1.0
  N  N41  1  0.852  0.680  0.454  1.0
  N  N42  1  0.938  0.803  0.873  1.0
  N  N43  1  0.496  0.632  0.380  1.0
  N  N44  1  0.457  0.172  0.088  1.0
  N  N45  1  0.246  0.208  0.791  1.0
[/CIF]
.