The material structure described by Ba3Ta3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TaN4 trigonal pyramids. In the second Ta site, Ta(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Ta site, Ta(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form distorted corner-sharing TaN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ta(1), one Ta(2), and one Ta(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ta(2), and one Ta(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ta(1) atoms. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ta(3), and two equivalent Ta(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ta(1), and one Ta(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ta3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.055
_cell_length_b   8.502
_cell_length_c   9.242
_cell_angle_alpha   110.557
_cell_angle_beta   100.574
_cell_angle_gamma   103.173
_symmetry_Int_Tables_number   1
_cell_volume   415.277
_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  0.758  0.439  0.604  1.0
  Ba  Ba1  1  0.242  0.561  0.396  1.0
  Ba  Ba2  1  0.634  0.819  0.911  1.0
  Ba  Ba3  1  0.366  0.181  0.089  1.0
  Ba  Ba4  1  0.698  0.694  0.262  1.0
  Ba  Ba5  1  0.302  0.306  0.738  1.0
  Ta  Ta6  1  0.893  0.309  0.964  1.0
  Ta  Ta7  1  0.107  0.691  0.036  1.0
  Ta  Ta8  1  0.661  0.003  0.638  1.0
  Ta  Ta9  1  0.339  0.997  0.362  1.0
  Ta  Ta10  1  0.079  0.880  0.699  1.0
  Ta  Ta11  1  0.921  0.120  0.301  1.0
  N  N12  1  0.996  0.098  0.817  1.0
  N  N13  1  0.004  0.902  0.183  1.0
  N  N14  1  0.724  0.764  0.584  1.0
  N  N15  1  0.276  0.236  0.416  1.0
  N  N16  1  0.775  0.508  0.947  1.0
  N  N17  1  0.225  0.492  0.053  1.0
  N  N18  1  0.273  0.930  0.546  1.0
  N  N19  1  0.727  0.070  0.454  1.0
  N  N20  1  0.145  0.767  0.854  1.0
  N  N21  1  0.855  0.233  0.146  1.0
[/CIF]
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The material structure described by Ba3Ta3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one N(2), one N(3), two equivalent N(1), and three equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing TaN4 trigonal pyramids. In the second Ta site, Ta(2) is bonded in a distorted see-saw-like geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Ta site, Ta(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form distorted corner-sharing TaN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Ta(1), one Ta(2), and one Ta(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ta(2), and one Ta(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Ta(1) atoms. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ta(3), and two equivalent Ta(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), three equivalent Ba(2), one Ta(1), and one Ta(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Ta3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.055
_cell_length_b   8.502
_cell_length_c   9.242
_cell_angle_alpha   110.557
_cell_angle_beta   100.574
_cell_angle_gamma   103.173
_symmetry_Int_Tables_number   1
_cell_volume   415.277
_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  0.758  0.439  0.604  1.0
  Ba  Ba1  1  0.242  0.561  0.396  1.0
  Ba  Ba2  1  0.634  0.819  0.911  1.0
  Ba  Ba3  1  0.366  0.181  0.089  1.0
  Ba  Ba4  1  0.698  0.694  0.262  1.0
  Ba  Ba5  1  0.302  0.306  0.738  1.0
  Ta  Ta6  1  0.893  0.309  0.964  1.0
  Ta  Ta7  1  0.107  0.691  0.036  1.0
  Ta  Ta8  1  0.661  0.003  0.638  1.0
  Ta  Ta9  1  0.339  0.997  0.362  1.0
  Ta  Ta10  1  0.079  0.880  0.699  1.0
  Ta  Ta11  1  0.921  0.120  0.301  1.0
  N  N12  1  0.996  0.098  0.817  1.0
  N  N13  1  0.004  0.902  0.183  1.0
  N  N14  1  0.724  0.764  0.584  1.0
  N  N15  1  0.276  0.236  0.416  1.0
  N  N16  1  0.775  0.508  0.947  1.0
  N  N17  1  0.225  0.492  0.053  1.0
  N  N18  1  0.273  0.930  0.546  1.0
  N  N19  1  0.727  0.070  0.454  1.0
  N  N20  1  0.145  0.767  0.854  1.0
  N  N21  1  0.855  0.233  0.146  1.0
[/CIF]
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