The crystal structure described by Nb2(CN2)3 crystallizes in the monoclinic C2/c space group. Nb(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form edge-sharing NbN6 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(3) atom. In the second C site, C(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.637
_cell_length_b   5.381
_cell_length_c   30.531
_cell_angle_alpha   90.000
_cell_angle_beta   162.764
_cell_angle_gamma   75.348
_symmetry_Int_Tables_number   1
_cell_volume   269.713
_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  0.896  0.024  0.132  1.0
  Nb  Nb1  1  0.896  0.081  0.632  1.0
  Nb  Nb2  1  0.104  0.976  0.868  1.0
  Nb  Nb3  1  0.104  0.919  0.368  1.0
  C  C4  1  0.962  0.682  0.065  1.0
  C  C5  1  1.000  0.673  0.750  1.0
  C  C6  1  0.038  0.644  0.435  1.0
  C  C7  1  0.962  0.356  0.565  1.0
  C  C8  1  0.038  0.318  0.935  1.0
  C  C9  1  1.000  0.327  0.250  1.0
  N  N10  1  0.891  0.746  0.081  1.0
  N  N11  1  0.164  0.595  0.844  1.0
  N  N12  1  0.992  0.631  0.460  1.0
  N  N13  1  0.891  0.363  0.581  1.0
  N  N14  1  0.992  0.377  0.960  1.0
  N  N15  1  0.164  0.240  0.344  1.0
  N  N16  1  0.109  0.254  0.919  1.0
  N  N17  1  0.836  0.405  0.156  1.0
  N  N18  1  0.008  0.369  0.540  1.0
  N  N19  1  0.109  0.637  0.419  1.0
  N  N20  1  0.008  0.623  0.040  1.0
  N  N21  1  0.836  0.760  0.656  1.0
[/CIF]
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The crystal structure described by Nb2(CN2)3 crystallizes in the monoclinic C2/c space group. Nb(1) is bonded to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms to form edge-sharing NbN6 octahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(3) atom. In the second C site, C(2) is bonded in a linear geometry to two equivalent N(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.637
_cell_length_b   5.381
_cell_length_c   30.531
_cell_angle_alpha   90.000
_cell_angle_beta   162.764
_cell_angle_gamma   75.348
_symmetry_Int_Tables_number   1
_cell_volume   269.713
_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  0.896  0.024  0.132  1.0
  Nb  Nb1  1  0.896  0.081  0.632  1.0
  Nb  Nb2  1  0.104  0.976  0.868  1.0
  Nb  Nb3  1  0.104  0.919  0.368  1.0
  C  C4  1  0.962  0.682  0.065  1.0
  C  C5  1  1.000  0.673  0.750  1.0
  C  C6  1  0.038  0.644  0.435  1.0
  C  C7  1  0.962  0.356  0.565  1.0
  C  C8  1  0.038  0.318  0.935  1.0
  C  C9  1  1.000  0.327  0.250  1.0
  N  N10  1  0.891  0.746  0.081  1.0
  N  N11  1  0.164  0.595  0.844  1.0
  N  N12  1  0.992  0.631  0.460  1.0
  N  N13  1  0.891  0.363  0.581  1.0
  N  N14  1  0.992  0.377  0.960  1.0
  N  N15  1  0.164  0.240  0.344  1.0
  N  N16  1  0.109  0.254  0.919  1.0
  N  N17  1  0.836  0.405  0.156  1.0
  N  N18  1  0.008  0.369  0.540  1.0
  N  N19  1  0.109  0.637  0.419  1.0
  N  N20  1  0.008  0.623  0.040  1.0
  N  N21  1  0.836  0.760  0.656  1.0
[/CIF]
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