The structure described by Nb3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(3), two equivalent N(2), and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-58°. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Nb(2) and three equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   5.553
_cell_length_c   10.394
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.563
_symmetry_Int_Tables_number   1
_cell_volume   210.718
_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
  Nb  Nb0  1  0.130  0.261  0.940  1.0
  Nb  Nb1  1  0.130  0.261  0.560  1.0
  Nb  Nb2  1  0.202  0.404  0.250  1.0
  Nb  Nb3  1  0.798  0.596  0.750  1.0
  Nb  Nb4  1  0.870  0.739  0.060  1.0
  Nb  Nb5  1  0.870  0.739  0.440  1.0
  N  N6  1  0.309  0.617  0.425  1.0
  N  N7  1  0.047  0.094  0.120  1.0
  N  N8  1  0.047  0.094  0.380  1.0
  N  N9  1  0.309  0.617  0.075  1.0
  N  N10  1  0.235  0.470  0.750  1.0
  N  N11  1  0.953  0.906  0.880  1.0
  N  N12  1  0.691  0.383  0.575  1.0
  N  N13  1  0.691  0.383  0.925  1.0
  N  N14  1  0.765  0.530  0.250  1.0
  N  N15  1  0.953  0.906  0.620  1.0
[/CIF]
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The structure described by Nb3N5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(3), two equivalent N(2), and three equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-58°. In the second Nb site, Nb(2) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles range from 22-37°. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Nb(2) and three equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N site, N(2) is bonded in a distorted T-shaped geometry to one Nb(2) and two equivalent Nb(1) atoms. In the third N site, N(3) is bonded in a distorted see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   5.553
_cell_length_c   10.394
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.563
_symmetry_Int_Tables_number   1
_cell_volume   210.718
_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
  Nb  Nb0  1  0.130  0.261  0.940  1.0
  Nb  Nb1  1  0.130  0.261  0.560  1.0
  Nb  Nb2  1  0.202  0.404  0.250  1.0
  Nb  Nb3  1  0.798  0.596  0.750  1.0
  Nb  Nb4  1  0.870  0.739  0.060  1.0
  Nb  Nb5  1  0.870  0.739  0.440  1.0
  N  N6  1  0.309  0.617  0.425  1.0
  N  N7  1  0.047  0.094  0.120  1.0
  N  N8  1  0.047  0.094  0.380  1.0
  N  N9  1  0.309  0.617  0.075  1.0
  N  N10  1  0.235  0.470  0.750  1.0
  N  N11  1  0.953  0.906  0.880  1.0
  N  N12  1  0.691  0.383  0.575  1.0
  N  N13  1  0.691  0.383  0.925  1.0
  N  N14  1  0.765  0.530  0.250  1.0
  N  N15  1  0.953  0.906  0.620  1.0
[/CIF]
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