The material structure described by UNbN2 crystallizes in the orthorhombic Pnma space group. U(1) is bonded to three equivalent N(2) and four equivalent N(1) atoms to form distorted UN7 pentagonal bipyramids that share corners with four equivalent U(1)N7 pentagonal bipyramids, corners with three equivalent Nb(1)N5 trigonal bipyramids, edges with four equivalent U(1)N7 pentagonal bipyramids, edges with seven equivalent Nb(1)N5 trigonal bipyramids, and faces with two equivalent U(1)N7 pentagonal bipyramids. Nb(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with three equivalent U(1)N7 pentagonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with seven equivalent U(1)N7 pentagonal bipyramids, and edges with two equivalent Nb(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent U(1) and two equivalent Nb(1) atoms to form NU4Nb2 octahedra that share corners with four equivalent N(1)U4Nb2 octahedra, corners with nine equivalent N(2)U3Nb3 octahedra, edges with two equivalent N(1)U4Nb2 octahedra, edges with three equivalent N(2)U3Nb3 octahedra,  a faceface with one N(2)U3Nb3 octahedra, and faces with two equivalent N(1)U4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 16-58°. In the second N site, N(2) is bonded to three equivalent U(1) and three equivalent Nb(1) atoms to form NU3Nb3 octahedra that share corners with nine equivalent N(1)U4Nb2 octahedra, edges with three equivalent N(1)U4Nb2 octahedra, edges with six equivalent N(2)U3Nb3 octahedra, and  a faceface with one N(1)U4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 16-58°. is represented by the CIF card [CIF]
data_UNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.264
_cell_length_b   5.745
_cell_length_c   10.941
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.174
_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
  U  U0  1  0.250  0.576  0.855  1.0
  U  U1  1  0.750  0.424  0.145  1.0
  U  U2  1  0.750  0.924  0.355  1.0
  U  U3  1  0.250  0.076  0.645  1.0
  Nb  Nb4  1  0.250  0.929  0.098  1.0
  Nb  Nb5  1  0.750  0.071  0.902  1.0
  Nb  Nb6  1  0.750  0.571  0.598  1.0
  Nb  Nb7  1  0.250  0.429  0.402  1.0
  N  N8  1  0.250  0.664  0.244  1.0
  N  N9  1  0.750  0.336  0.756  1.0
  N  N10  1  0.750  0.836  0.744  1.0
  N  N11  1  0.250  0.164  0.256  1.0
  N  N12  1  0.250  0.770  0.504  1.0
  N  N13  1  0.750  0.230  0.496  1.0
  N  N14  1  0.750  0.730  0.004  1.0
  N  N15  1  0.250  0.270  0.996  1.0
[/CIF]
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The material structure described by UNbN2 crystallizes in the orthorhombic Pnma space group. U(1) is bonded to three equivalent N(2) and four equivalent N(1) atoms to form distorted UN7 pentagonal bipyramids that share corners with four equivalent U(1)N7 pentagonal bipyramids, corners with three equivalent Nb(1)N5 trigonal bipyramids, edges with four equivalent U(1)N7 pentagonal bipyramids, edges with seven equivalent Nb(1)N5 trigonal bipyramids, and faces with two equivalent U(1)N7 pentagonal bipyramids. Nb(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with three equivalent U(1)N7 pentagonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with seven equivalent U(1)N7 pentagonal bipyramids, and edges with two equivalent Nb(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent U(1) and two equivalent Nb(1) atoms to form NU4Nb2 octahedra that share corners with four equivalent N(1)U4Nb2 octahedra, corners with nine equivalent N(2)U3Nb3 octahedra, edges with two equivalent N(1)U4Nb2 octahedra, edges with three equivalent N(2)U3Nb3 octahedra,  a faceface with one N(2)U3Nb3 octahedra, and faces with two equivalent N(1)U4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 16-58°. In the second N site, N(2) is bonded to three equivalent U(1) and three equivalent Nb(1) atoms to form NU3Nb3 octahedra that share corners with nine equivalent N(1)U4Nb2 octahedra, edges with three equivalent N(1)U4Nb2 octahedra, edges with six equivalent N(2)U3Nb3 octahedra, and  a faceface with one N(1)U4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 16-58°. is represented by the CIF card [CIF]
data_UNbN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.264
_cell_length_b   5.745
_cell_length_c   10.941
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.174
_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
  U  U0  1  0.250  0.576  0.855  1.0
  U  U1  1  0.750  0.424  0.145  1.0
  U  U2  1  0.750  0.924  0.355  1.0
  U  U3  1  0.250  0.076  0.645  1.0
  Nb  Nb4  1  0.250  0.929  0.098  1.0
  Nb  Nb5  1  0.750  0.071  0.902  1.0
  Nb  Nb6  1  0.750  0.571  0.598  1.0
  Nb  Nb7  1  0.250  0.429  0.402  1.0
  N  N8  1  0.250  0.664  0.244  1.0
  N  N9  1  0.750  0.336  0.756  1.0
  N  N10  1  0.750  0.836  0.744  1.0
  N  N11  1  0.250  0.164  0.256  1.0
  N  N12  1  0.250  0.770  0.504  1.0
  N  N13  1  0.750  0.230  0.496  1.0
  N  N14  1  0.750  0.730  0.004  1.0
  N  N15  1  0.250  0.270  0.996  1.0
[/CIF]
.