The material described by Nb5(NO)2 crystallizes in the monoclinic Cm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(1), one N(2), one O(1), and two equivalent O(2) atoms to form distorted NbN2O3 square pyramids that share corners with two equivalent Nb(1)N2O3 square pyramids, corners with two equivalent Nb(5)N2O3 square pyramids, corners with two equivalent Nb(4)N3O2 square pyramids, edges with two equivalent Nb(5)N2O3 square pyramids, edges with two equivalent Nb(4)N3O2 square pyramids, and edges with three equivalent Nb(3)N3O2 square pyramids. In the second Nb site, Nb(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(2) atom. In the third Nb site, Nb(3) is bonded to one N(2), two equivalent N(1), one O(1), and one O(2) atom to form NbN3O2 square pyramids that share corners with two equivalent Nb(5)N2O3 square pyramids, corners with two equivalent Nb(3)N3O2 square pyramids, corners with two equivalent Nb(4)N3O2 square pyramids, edges with two equivalent Nb(5)N2O3 square pyramids, edges with two equivalent Nb(4)N3O2 square pyramids, and edges with three equivalent Nb(1)N2O3 square pyramids. In the fourth Nb site, Nb(4) is bonded to one N(1), two equivalent N(2), one O(1), and one O(2) atom to form NbN3O2 square pyramids that share corners with two equivalent Nb(1)N2O3 square pyramids, corners with two equivalent Nb(3)N3O2 square pyramids, corners with two equivalent Nb(4)N3O2 square pyramids, edges with two equivalent Nb(1)N2O3 square pyramids, edges with two equivalent Nb(3)N3O2 square pyramids, and edges with three equivalent Nb(5)N2O3 square pyramids. In the fifth Nb site, Nb(5) is bonded to one N(1), one N(2), one O(2), and two equivalent O(1) atoms to form distorted NbN2O3 square pyramids that share corners with two equivalent Nb(1)N2O3 square pyramids, corners with two equivalent Nb(5)N2O3 square pyramids, corners with two equivalent Nb(3)N3O2 square pyramids, edges with two equivalent Nb(1)N2O3 square pyramids, edges with two equivalent Nb(3)N3O2 square pyramids, and edges with three equivalent Nb(4)N3O2 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(1), one Nb(2), one Nb(4), one Nb(5), and two equivalent Nb(3) atoms to form NNb6 octahedra that share  a cornercorner with one N(2)Nb6 octahedra,  a cornercorner with one O(1)Nb6 octahedra,  a cornercorner with one O(2)Nb6 octahedra, corners with two equivalent N(1)Nb6 octahedra, edges with three equivalent N(2)Nb6 octahedra, edges with three equivalent O(1)Nb6 octahedra, and edges with three equivalent O(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. In the second N site, N(2) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(5), and two equivalent Nb(4) atoms to form NNb6 octahedra that share  a cornercorner with one N(1)Nb6 octahedra,  a cornercorner with one O(1)Nb6 octahedra,  a cornercorner with one O(2)Nb6 octahedra, corners with two equivalent N(2)Nb6 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent O(1)Nb6 octahedra, and edges with three equivalent O(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), and two equivalent Nb(5) atoms to form ONb6 octahedra that share  a cornercorner with one N(1)Nb6 octahedra,  a cornercorner with one N(2)Nb6 octahedra,  a cornercorner with one O(2)Nb6 octahedra, corners with two equivalent O(1)Nb6 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent N(2)Nb6 octahedra, and edges with three equivalent O(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 9-22°. In the second O site, O(2) is bonded to one Nb(2), one Nb(3), one Nb(4), one Nb(5), and two equivalent Nb(1) atoms to form distorted ONb6 octahedra that share  a cornercorner with one N(1)Nb6 octahedra,  a cornercorner with one N(2)Nb6 octahedra,  a cornercorner with one O(1)Nb6 octahedra, corners with two equivalent O(2)Nb6 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent N(2)Nb6 octahedra, and edges with three equivalent O(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. is represented by the CIF card [CIF]
data_Nb5(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   6.870
_cell_angle_alpha   51.154
_cell_angle_beta   51.154
_cell_angle_gamma   47.421
_symmetry_Int_Tables_number   1
_cell_volume   109.175
_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
  Nb  Nb0  1  0.583  0.583  0.620  1.0
  Nb  Nb1  1  0.772  0.772  0.823  1.0
  Nb  Nb2  1  0.999  0.999  0.979  1.0
  Nb  Nb3  1  0.222  0.222  0.140  1.0
  Nb  Nb4  1  0.401  0.401  0.451  1.0
  N  N5  1  0.486  0.486  0.039  1.0
  N  N6  1  0.697  0.697  0.209  1.0
  O  O7  1  0.904  0.904  0.387  1.0
  O  O8  1  0.137  0.137  0.551  1.0
[/CIF]
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The material described by Nb5(NO)2 crystallizes in the monoclinic Cm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one N(1), one N(2), one O(1), and two equivalent O(2) atoms to form distorted NbN2O3 square pyramids that share corners with two equivalent Nb(1)N2O3 square pyramids, corners with two equivalent Nb(5)N2O3 square pyramids, corners with two equivalent Nb(4)N3O2 square pyramids, edges with two equivalent Nb(5)N2O3 square pyramids, edges with two equivalent Nb(4)N3O2 square pyramids, and edges with three equivalent Nb(3)N3O2 square pyramids. In the second Nb site, Nb(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(2) atom. In the third Nb site, Nb(3) is bonded to one N(2), two equivalent N(1), one O(1), and one O(2) atom to form NbN3O2 square pyramids that share corners with two equivalent Nb(5)N2O3 square pyramids, corners with two equivalent Nb(3)N3O2 square pyramids, corners with two equivalent Nb(4)N3O2 square pyramids, edges with two equivalent Nb(5)N2O3 square pyramids, edges with two equivalent Nb(4)N3O2 square pyramids, and edges with three equivalent Nb(1)N2O3 square pyramids. In the fourth Nb site, Nb(4) is bonded to one N(1), two equivalent N(2), one O(1), and one O(2) atom to form NbN3O2 square pyramids that share corners with two equivalent Nb(1)N2O3 square pyramids, corners with two equivalent Nb(3)N3O2 square pyramids, corners with two equivalent Nb(4)N3O2 square pyramids, edges with two equivalent Nb(1)N2O3 square pyramids, edges with two equivalent Nb(3)N3O2 square pyramids, and edges with three equivalent Nb(5)N2O3 square pyramids. In the fifth Nb site, Nb(5) is bonded to one N(1), one N(2), one O(2), and two equivalent O(1) atoms to form distorted NbN2O3 square pyramids that share corners with two equivalent Nb(1)N2O3 square pyramids, corners with two equivalent Nb(5)N2O3 square pyramids, corners with two equivalent Nb(3)N3O2 square pyramids, edges with two equivalent Nb(1)N2O3 square pyramids, edges with two equivalent Nb(3)N3O2 square pyramids, and edges with three equivalent Nb(4)N3O2 square pyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Nb(1), one Nb(2), one Nb(4), one Nb(5), and two equivalent Nb(3) atoms to form NNb6 octahedra that share  a cornercorner with one N(2)Nb6 octahedra,  a cornercorner with one O(1)Nb6 octahedra,  a cornercorner with one O(2)Nb6 octahedra, corners with two equivalent N(1)Nb6 octahedra, edges with three equivalent N(2)Nb6 octahedra, edges with three equivalent O(1)Nb6 octahedra, and edges with three equivalent O(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. In the second N site, N(2) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(5), and two equivalent Nb(4) atoms to form NNb6 octahedra that share  a cornercorner with one N(1)Nb6 octahedra,  a cornercorner with one O(1)Nb6 octahedra,  a cornercorner with one O(2)Nb6 octahedra, corners with two equivalent N(2)Nb6 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent O(1)Nb6 octahedra, and edges with three equivalent O(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 4-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), and two equivalent Nb(5) atoms to form ONb6 octahedra that share  a cornercorner with one N(1)Nb6 octahedra,  a cornercorner with one N(2)Nb6 octahedra,  a cornercorner with one O(2)Nb6 octahedra, corners with two equivalent O(1)Nb6 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent N(2)Nb6 octahedra, and edges with three equivalent O(2)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 9-22°. In the second O site, O(2) is bonded to one Nb(2), one Nb(3), one Nb(4), one Nb(5), and two equivalent Nb(1) atoms to form distorted ONb6 octahedra that share  a cornercorner with one N(1)Nb6 octahedra,  a cornercorner with one N(2)Nb6 octahedra,  a cornercorner with one O(1)Nb6 octahedra, corners with two equivalent O(2)Nb6 octahedra, edges with three equivalent N(1)Nb6 octahedra, edges with three equivalent N(2)Nb6 octahedra, and edges with three equivalent O(1)Nb6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. is represented by the CIF card [CIF]
data_Nb5(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.443
_cell_length_b   5.443
_cell_length_c   6.870
_cell_angle_alpha   51.154
_cell_angle_beta   51.154
_cell_angle_gamma   47.421
_symmetry_Int_Tables_number   1
_cell_volume   109.175
_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
  Nb  Nb0  1  0.583  0.583  0.620  1.0
  Nb  Nb1  1  0.772  0.772  0.823  1.0
  Nb  Nb2  1  0.999  0.999  0.979  1.0
  Nb  Nb3  1  0.222  0.222  0.140  1.0
  Nb  Nb4  1  0.401  0.401  0.451  1.0
  N  N5  1  0.486  0.486  0.039  1.0
  N  N6  1  0.697  0.697  0.209  1.0
  O  O7  1  0.904  0.904  0.387  1.0
  O  O8  1  0.137  0.137  0.551  1.0
[/CIF]
.