The material described by Ta4N5 crystallizes in the tetragonal I4/m space group. Ta(1) is bonded to one N(1) and five equivalent N(2) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Ta(1) atoms. In the second N site, N(2) is bonded to five equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NTa5 square pyramids. is represented by the CIF card [CIF]
data_Ta4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.275
_cell_length_b   5.309
_cell_length_c   5.309
_cell_angle_alpha   80.671
_cell_angle_beta   66.258
_cell_angle_gamma   66.258
_symmetry_Int_Tables_number   1
_cell_volume   100.957
_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
  Ta  Ta0  1  0.783  0.823  0.612  1.0
  Ta  Ta1  1  0.395  0.388  0.823  1.0
  Ta  Ta2  1  0.605  0.612  0.177  1.0
  Ta  Ta3  1  0.217  0.177  0.388  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.908  0.401  0.782  1.0
  N  N6  1  0.691  0.218  0.401  1.0
  N  N7  1  0.309  0.782  0.599  1.0
  N  N8  1  0.092  0.599  0.218  1.0
[/CIF]
.
The material described by Ta4N5 crystallizes in the tetragonal I4/m space group. Ta(1) is bonded to one N(1) and five equivalent N(2) atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Ta(1) atoms. In the second N site, N(2) is bonded to five equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NTa5 square pyramids. is represented by the CIF card [CIF]
data_Ta4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.275
_cell_length_b   5.309
_cell_length_c   5.309
_cell_angle_alpha   80.671
_cell_angle_beta   66.258
_cell_angle_gamma   66.258
_symmetry_Int_Tables_number   1
_cell_volume   100.957
_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
  Ta  Ta0  1  0.783  0.823  0.612  1.0
  Ta  Ta1  1  0.395  0.388  0.823  1.0
  Ta  Ta2  1  0.605  0.612  0.177  1.0
  Ta  Ta3  1  0.217  0.177  0.388  1.0
  N  N4  1  0.500  0.000  0.000  1.0
  N  N5  1  0.908  0.401  0.782  1.0
  N  N6  1  0.691  0.218  0.401  1.0
  N  N7  1  0.309  0.782  0.599  1.0
  N  N8  1  0.092  0.599  0.218  1.0
[/CIF]
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