The material described by Ta2N is beta Vanadium nitride structured and crystallizes in the trigonal P-31m space group. Ta(1) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent Ta(1) atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N(1) is bonded to six equivalent Ta(1) atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 48°. is represented by the CIF card [CIF]
data_Ta2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   5.297
_cell_length_c   5.297
_cell_angle_alpha   120.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.999
_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  0.246  0.334  0.334  1.0
  Ta  Ta1  1  0.246  0.666  0.000  1.0
  Ta  Ta2  1  0.246  0.000  0.666  1.0
  Ta  Ta3  1  0.754  0.666  0.666  1.0
  Ta  Ta4  1  0.754  0.334  1.000  1.0
  Ta  Ta5  1  0.754  1.000  0.334  1.0
  N  N6  1  0.500  0.667  0.333  1.0
  N  N7  1  0.500  0.333  0.667  1.0
  N  N8  1  0.000  1.000  1.000  1.0
[/CIF]
.
The material described by Ta2N is beta Vanadium nitride structured and crystallizes in the trigonal P-31m space group. Ta(1) is bonded in a distorted T-shaped geometry to one N(2) and two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to six equivalent Ta(1) atoms to form corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N(1) is bonded to six equivalent Ta(1) atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 48°. is represented by the CIF card [CIF]
data_Ta2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   5.297
_cell_length_c   5.297
_cell_angle_alpha   120.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.999
_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  0.246  0.334  0.334  1.0
  Ta  Ta1  1  0.246  0.666  0.000  1.0
  Ta  Ta2  1  0.246  0.000  0.666  1.0
  Ta  Ta3  1  0.754  0.666  0.666  1.0
  Ta  Ta4  1  0.754  0.334  1.000  1.0
  Ta  Ta5  1  0.754  1.000  0.334  1.0
  N  N6  1  0.500  0.667  0.333  1.0
  N  N7  1  0.500  0.333  0.667  1.0
  N  N8  1  0.000  1.000  1.000  1.0
[/CIF]
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