The material described by Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma 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(3), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to two equivalent N(2), three equivalent N(1), and three equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ta(1) and three equivalent Ta(2) atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ta(2) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NTa5 trigonal bipyramids. In the third N site, N(3) is bonded in a 5-coordinate geometry to two equivalent Ta(1) and three equivalent Ta(2) atoms. is represented by the CIF file [CIF]
data_Ta2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.986
_cell_length_b   8.164
_cell_length_c   8.203
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.991
_cell_formula_units_Z   4
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  0.250  0.687  0.021  1.0
  Ta  Ta1  1  0.750  0.313  0.979  1.0
  Ta  Ta2  1  0.750  0.187  0.479  1.0
  Ta  Ta3  1  0.250  0.813  0.521  1.0
  Ta  Ta4  1  0.250  0.005  0.194  1.0
  Ta  Ta5  1  0.750  0.995  0.806  1.0
  Ta  Ta6  1  0.750  0.505  0.306  1.0
  Ta  Ta7  1  0.250  0.495  0.694  1.0
  N  N8  1  0.250  0.375  0.454  1.0
  N  N9  1  0.750  0.625  0.546  1.0
  N  N10  1  0.750  0.875  0.046  1.0
  N  N11  1  0.250  0.125  0.954  1.0
  N  N12  1  0.250  0.451  0.121  1.0
  N  N13  1  0.750  0.549  0.879  1.0
  N  N14  1  0.750  0.951  0.379  1.0
  N  N15  1  0.250  0.049  0.621  1.0
  N  N16  1  0.250  0.700  0.280  1.0
  N  N17  1  0.750  0.300  0.720  1.0
  N  N18  1  0.750  0.200  0.220  1.0
  N  N19  1  0.250  0.800  0.780  1.0
[/CIF]
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The material described by Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma 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(3), and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to two equivalent N(2), three equivalent N(1), and three equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ta(1) and three equivalent Ta(2) atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N site, N(2) is bonded to two equivalent Ta(2) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NTa5 trigonal bipyramids. In the third N site, N(3) is bonded in a 5-coordinate geometry to two equivalent Ta(1) and three equivalent Ta(2) atoms. is represented by the CIF file [CIF]
data_Ta2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.986
_cell_length_b   8.164
_cell_length_c   8.203
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.991
_cell_formula_units_Z   4
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  0.250  0.687  0.021  1.0
  Ta  Ta1  1  0.750  0.313  0.979  1.0
  Ta  Ta2  1  0.750  0.187  0.479  1.0
  Ta  Ta3  1  0.250  0.813  0.521  1.0
  Ta  Ta4  1  0.250  0.005  0.194  1.0
  Ta  Ta5  1  0.750  0.995  0.806  1.0
  Ta  Ta6  1  0.750  0.505  0.306  1.0
  Ta  Ta7  1  0.250  0.495  0.694  1.0
  N  N8  1  0.250  0.375  0.454  1.0
  N  N9  1  0.750  0.625  0.546  1.0
  N  N10  1  0.750  0.875  0.046  1.0
  N  N11  1  0.250  0.125  0.954  1.0
  N  N12  1  0.250  0.451  0.121  1.0
  N  N13  1  0.750  0.549  0.879  1.0
  N  N14  1  0.750  0.951  0.379  1.0
  N  N15  1  0.250  0.049  0.621  1.0
  N  N16  1  0.250  0.700  0.280  1.0
  N  N17  1  0.750  0.300  0.720  1.0
  N  N18  1  0.750  0.200  0.220  1.0
  N  N19  1  0.250  0.800  0.780  1.0
[/CIF]
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