The material structure described by Ta3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second Ta site, Ta(2) is bonded to one N(3), two equivalent N(1), and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-57°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second N site, N(2) is bonded to one Ta(1) and three equivalent Ta(2) atoms to form a mixture of distorted corner and edge-sharing NTa4 trigonal pyramids. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.881
_cell_length_b   5.493
_cell_length_c   10.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.689
_symmetry_Int_Tables_number   1
_cell_volume   205.605
_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
  Ta  Ta0  1  0.803  0.606  0.750  1.0
  Ta  Ta1  1  0.133  0.267  0.940  1.0
  Ta  Ta2  1  0.867  0.733  0.060  1.0
  Ta  Ta3  1  0.867  0.733  0.440  1.0
  Ta  Ta4  1  0.197  0.394  0.250  1.0
  Ta  Ta5  1  0.133  0.267  0.560  1.0
  N  N6  1  0.953  0.906  0.881  1.0
  N  N7  1  0.308  0.616  0.074  1.0
  N  N8  1  0.692  0.384  0.926  1.0
  N  N9  1  0.308  0.616  0.426  1.0
  N  N10  1  0.763  0.526  0.250  1.0
  N  N11  1  0.692  0.384  0.574  1.0
  N  N12  1  0.953  0.906  0.619  1.0
  N  N13  1  0.047  0.094  0.381  1.0
  N  N14  1  0.237  0.474  0.750  1.0
  N  N15  1  0.047  0.094  0.119  1.0
[/CIF]
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The material structure described by Ta3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the second Ta site, Ta(2) is bonded to one N(3), two equivalent N(1), and three equivalent N(2) atoms to form a mixture of distorted corner and edge-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 23-57°. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted T-shaped geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second N site, N(2) is bonded to one Ta(1) and three equivalent Ta(2) atoms to form a mixture of distorted corner and edge-sharing NTa4 trigonal pyramids. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.881
_cell_length_b   5.493
_cell_length_c   10.309
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.689
_symmetry_Int_Tables_number   1
_cell_volume   205.605
_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
  Ta  Ta0  1  0.803  0.606  0.750  1.0
  Ta  Ta1  1  0.133  0.267  0.940  1.0
  Ta  Ta2  1  0.867  0.733  0.060  1.0
  Ta  Ta3  1  0.867  0.733  0.440  1.0
  Ta  Ta4  1  0.197  0.394  0.250  1.0
  Ta  Ta5  1  0.133  0.267  0.560  1.0
  N  N6  1  0.953  0.906  0.881  1.0
  N  N7  1  0.308  0.616  0.074  1.0
  N  N8  1  0.692  0.384  0.926  1.0
  N  N9  1  0.308  0.616  0.426  1.0
  N  N10  1  0.763  0.526  0.250  1.0
  N  N11  1  0.692  0.384  0.574  1.0
  N  N12  1  0.953  0.906  0.619  1.0
  N  N13  1  0.047  0.094  0.381  1.0
  N  N14  1  0.237  0.474  0.750  1.0
  N  N15  1  0.047  0.094  0.119  1.0
[/CIF]
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