The crystal structure described by Ta3NO6 crystallizes in the monoclinic Cm space group. There are nine inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(11), one O(12), one O(17), one O(18), and two equivalent O(16) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(7)NO5 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra, and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Ta site, Ta(2) is bonded to one O(10), one O(12), one O(15), one O(7), and two equivalent O(9) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(4)N2O4 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-30°. In the third Ta site, Ta(3) is bonded to one O(11), one O(14), one O(8), one O(9), and two equivalent O(10) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(5)N2O4 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-30°. In the fourth Ta site, Ta(4) is bonded to one N(1), one N(3), one O(13), one O(15), and two equivalent O(3) atoms to form distorted TaN2O4 octahedra that share  a cornercorner with one Ta(2)O6 octahedra, corners with two equivalent Ta(4)N2O4 octahedra,  an edgeedge with one Ta(5)N2O4 octahedra, and  an edgeedge with one Ta(7)NO5 octahedra. The corner-sharing octahedral tilt angles range from 2-25°. In the fifth Ta site, Ta(5) is bonded to one N(2), one N(3), one O(13), one O(14), and two equivalent O(4) atoms to form TaN2O4 octahedra that share  a cornercorner with one Ta(7)NO5 octahedra,  a cornercorner with one Ta(3)O6 octahedra, corners with two equivalent Ta(5)N2O4 octahedra, and  an edgeedge with one Ta(4)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the sixth Ta site, Ta(6) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(18), one O(5), and two equivalent O(1) atoms. In the seventh Ta site, Ta(7) is bonded to one N(1), one O(13), one O(17), one O(6), and two equivalent O(2) atoms to form distorted TaNO5 octahedra that share  a cornercorner with one Ta(5)N2O4 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(7)NO5 octahedra, and  an edgeedge with one Ta(4)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 11-25°. In the eighth Ta site, Ta(8) is bonded in a 6-coordinate geometry to two equivalent N(2), one O(1), one O(4), one O(6), and one O(7) atom. In the ninth Ta site, Ta(9) is bonded in a 6-coordinate geometry to two equivalent N(1), one O(2), one O(3), one O(5), and one O(8) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ta(4), one Ta(7), and two equivalent Ta(9) atoms to form distorted corner-sharing NTa4 tetrahedra. In the second N site, N(2) is bonded to one Ta(5), one Ta(6), and two equivalent Ta(8) atoms to form distorted corner-sharing NTa4 trigonal pyramids. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ta(4), one Ta(5), and one Ta(6) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(8) and two equivalent Ta(6) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(9) and two equivalent Ta(7) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ta(9) and two equivalent Ta(4) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ta(8) and two equivalent Ta(5) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Ta(6) and one Ta(9) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Ta(7) and one Ta(8) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Ta(2) and one Ta(8) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Ta(3) and one Ta(9) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(3) and two equivalent Ta(2) atoms. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(3) atoms. In the eleventh O site, O(11) is bonded in a linear geometry to one Ta(1) and one Ta(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ta(4), one Ta(5), and one Ta(7) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Ta(3) and one Ta(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Ta(2) and one Ta(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the seventeenth O site, O(17) is bonded in a linear geometry to one Ta(1) and one Ta(7) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Ta(1) and one Ta(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.555
_cell_length_b   10.555
_cell_length_c   11.940
_cell_angle_alpha   60.558
_cell_angle_beta   60.558
_cell_angle_gamma   21.074
_symmetry_Int_Tables_number   1
_cell_volume   414.223
_cell_formula_units_Z   3
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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.816  0.816  0.003  1.0
  Ta  Ta2  1  0.183  0.183  0.002  1.0
  Ta  Ta3  1  0.919  0.919  0.634  1.0
  Ta  Ta4  1  0.080  0.080  0.373  1.0
  Ta  Ta5  1  0.104  0.104  0.627  1.0
  Ta  Ta6  1  0.892  0.892  0.373  1.0
  Ta  Ta7  1  0.709  0.709  0.370  1.0
  Ta  Ta8  1  0.290  0.290  0.632  1.0
  N  N9  1  0.828  0.828  0.590  1.0
  N  N10  1  0.173  0.173  0.404  1.0
  N  N11  1  0.024  0.024  0.582  1.0
  O  O12  1  0.628  0.628  0.582  1.0
  O  O13  1  0.375  0.375  0.414  1.0
  O  O14  1  0.402  0.402  0.626  1.0
  O  O15  1  0.598  0.598  0.371  1.0
  O  O16  1  0.207  0.207  0.614  1.0
  O  O17  1  0.796  0.796  0.377  1.0
  O  O18  1  0.752  0.752  0.192  1.0
  O  O19  1  0.246  0.246  0.810  1.0
  O  O20  1  0.291  0.291  0.003  1.0
  O  O21  1  0.709  0.709  0.999  1.0
  O  O22  1  0.099  0.099  0.989  1.0
  O  O23  1  0.900  0.900  0.014  1.0
  O  O24  1  0.976  0.976  0.414  1.0
  O  O25  1  0.128  0.128  0.189  1.0
  O  O26  1  0.871  0.871  0.814  1.0
  O  O27  1  0.499  0.499  0.001  1.0
  O  O28  1  0.952  0.952  0.195  1.0
  O  O29  1  0.049  0.049  0.806  1.0
[/CIF]
.
The crystal structure described by Ta3NO6 crystallizes in the monoclinic Cm space group. There are nine inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(11), one O(12), one O(17), one O(18), and two equivalent O(16) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(7)NO5 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra, and corners with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the second Ta site, Ta(2) is bonded to one O(10), one O(12), one O(15), one O(7), and two equivalent O(9) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(4)N2O4 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-30°. In the third Ta site, Ta(3) is bonded to one O(11), one O(14), one O(8), one O(9), and two equivalent O(10) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(5)N2O4 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-30°. In the fourth Ta site, Ta(4) is bonded to one N(1), one N(3), one O(13), one O(15), and two equivalent O(3) atoms to form distorted TaN2O4 octahedra that share  a cornercorner with one Ta(2)O6 octahedra, corners with two equivalent Ta(4)N2O4 octahedra,  an edgeedge with one Ta(5)N2O4 octahedra, and  an edgeedge with one Ta(7)NO5 octahedra. The corner-sharing octahedral tilt angles range from 2-25°. In the fifth Ta site, Ta(5) is bonded to one N(2), one N(3), one O(13), one O(14), and two equivalent O(4) atoms to form TaN2O4 octahedra that share  a cornercorner with one Ta(7)NO5 octahedra,  a cornercorner with one Ta(3)O6 octahedra, corners with two equivalent Ta(5)N2O4 octahedra, and  an edgeedge with one Ta(4)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the sixth Ta site, Ta(6) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(18), one O(5), and two equivalent O(1) atoms. In the seventh Ta site, Ta(7) is bonded to one N(1), one O(13), one O(17), one O(6), and two equivalent O(2) atoms to form distorted TaNO5 octahedra that share  a cornercorner with one Ta(5)N2O4 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with two equivalent Ta(7)NO5 octahedra, and  an edgeedge with one Ta(4)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 11-25°. In the eighth Ta site, Ta(8) is bonded in a 6-coordinate geometry to two equivalent N(2), one O(1), one O(4), one O(6), and one O(7) atom. In the ninth Ta site, Ta(9) is bonded in a 6-coordinate geometry to two equivalent N(1), one O(2), one O(3), one O(5), and one O(8) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Ta(4), one Ta(7), and two equivalent Ta(9) atoms to form distorted corner-sharing NTa4 tetrahedra. In the second N site, N(2) is bonded to one Ta(5), one Ta(6), and two equivalent Ta(8) atoms to form distorted corner-sharing NTa4 trigonal pyramids. In the third N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ta(4), one Ta(5), and one Ta(6) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(8) and two equivalent Ta(6) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(9) and two equivalent Ta(7) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ta(9) and two equivalent Ta(4) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ta(8) and two equivalent Ta(5) atoms. In the fifth O site, O(5) is bonded in a linear geometry to one Ta(6) and one Ta(9) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Ta(7) and one Ta(8) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Ta(2) and one Ta(8) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Ta(3) and one Ta(9) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(3) and two equivalent Ta(2) atoms. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ta(2) and two equivalent Ta(3) atoms. In the eleventh O site, O(11) is bonded in a linear geometry to one Ta(1) and one Ta(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Ta(1) and one Ta(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Ta(4), one Ta(5), and one Ta(7) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Ta(3) and one Ta(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Ta(2) and one Ta(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the seventeenth O site, O(17) is bonded in a linear geometry to one Ta(1) and one Ta(7) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Ta(1) and one Ta(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.555
_cell_length_b   10.555
_cell_length_c   11.940
_cell_angle_alpha   60.558
_cell_angle_beta   60.558
_cell_angle_gamma   21.074
_symmetry_Int_Tables_number   1
_cell_volume   414.223
_cell_formula_units_Z   3
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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.816  0.816  0.003  1.0
  Ta  Ta2  1  0.183  0.183  0.002  1.0
  Ta  Ta3  1  0.919  0.919  0.634  1.0
  Ta  Ta4  1  0.080  0.080  0.373  1.0
  Ta  Ta5  1  0.104  0.104  0.627  1.0
  Ta  Ta6  1  0.892  0.892  0.373  1.0
  Ta  Ta7  1  0.709  0.709  0.370  1.0
  Ta  Ta8  1  0.290  0.290  0.632  1.0
  N  N9  1  0.828  0.828  0.590  1.0
  N  N10  1  0.173  0.173  0.404  1.0
  N  N11  1  0.024  0.024  0.582  1.0
  O  O12  1  0.628  0.628  0.582  1.0
  O  O13  1  0.375  0.375  0.414  1.0
  O  O14  1  0.402  0.402  0.626  1.0
  O  O15  1  0.598  0.598  0.371  1.0
  O  O16  1  0.207  0.207  0.614  1.0
  O  O17  1  0.796  0.796  0.377  1.0
  O  O18  1  0.752  0.752  0.192  1.0
  O  O19  1  0.246  0.246  0.810  1.0
  O  O20  1  0.291  0.291  0.003  1.0
  O  O21  1  0.709  0.709  0.999  1.0
  O  O22  1  0.099  0.099  0.989  1.0
  O  O23  1  0.900  0.900  0.014  1.0
  O  O24  1  0.976  0.976  0.414  1.0
  O  O25  1  0.128  0.128  0.189  1.0
  O  O26  1  0.871  0.871  0.814  1.0
  O  O27  1  0.499  0.499  0.001  1.0
  O  O28  1  0.952  0.952  0.195  1.0
  O  O29  1  0.049  0.049  0.806  1.0
[/CIF]
.