The material described by NbMn2N3 crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with eight equivalent Mn(1)N4 tetrahedra, corners with two equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Mn(1)N4 tetrahedra, and edges with two equivalent Nb(1)N5 trigonal bipyramids. Mn(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted MnN4 tetrahedra that share corners with seven equivalent Mn(1)N4 tetrahedra, corners with four equivalent Nb(1)N5 trigonal bipyramids, and  an edgeedge with one Nb(1)N5 trigonal bipyramid. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Nb(1) and three equivalent Mn(1) atoms. In the second N site, N(2) is bonded to three equivalent Nb(1) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NMn2Nb3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.774
_cell_length_c   4.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.509
_symmetry_Int_Tables_number   1
_cell_volume   127.949
_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
  Mn  Mn0  1  0.358  0.380  0.486  1.0
  Mn  Mn1  1  0.642  0.023  0.486  1.0
  Mn  Mn2  1  0.642  0.620  0.986  1.0
  Mn  Mn3  1  0.358  0.977  0.986  1.0
  Nb  Nb4  1  0.000  0.679  0.421  1.0
  Nb  Nb5  1  0.000  0.321  0.921  1.0
  N  N6  1  0.344  0.291  0.889  1.0
  N  N7  1  0.656  0.947  0.889  1.0
  N  N8  1  0.656  0.709  0.389  1.0
  N  N9  1  0.344  0.053  0.389  1.0
  N  N10  1  0.000  0.683  0.916  1.0
  N  N11  1  0.000  0.317  0.416  1.0
[/CIF]
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The material described by NbMn2N3 crystallizes in the orthorhombic Cmc2_1 space group. Nb(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with eight equivalent Mn(1)N4 tetrahedra, corners with two equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Mn(1)N4 tetrahedra, and edges with two equivalent Nb(1)N5 trigonal bipyramids. Mn(1) is bonded to one N(2) and three equivalent N(1) atoms to form distorted MnN4 tetrahedra that share corners with seven equivalent Mn(1)N4 tetrahedra, corners with four equivalent Nb(1)N5 trigonal bipyramids, and  an edgeedge with one Nb(1)N5 trigonal bipyramid. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Nb(1) and three equivalent Mn(1) atoms. In the second N site, N(2) is bonded to three equivalent Nb(1) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NMn2Nb3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.774
_cell_length_c   4.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.509
_symmetry_Int_Tables_number   1
_cell_volume   127.949
_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
  Mn  Mn0  1  0.358  0.380  0.486  1.0
  Mn  Mn1  1  0.642  0.023  0.486  1.0
  Mn  Mn2  1  0.642  0.620  0.986  1.0
  Mn  Mn3  1  0.358  0.977  0.986  1.0
  Nb  Nb4  1  0.000  0.679  0.421  1.0
  Nb  Nb5  1  0.000  0.321  0.921  1.0
  N  N6  1  0.344  0.291  0.889  1.0
  N  N7  1  0.656  0.947  0.889  1.0
  N  N8  1  0.656  0.709  0.389  1.0
  N  N9  1  0.344  0.053  0.389  1.0
  N  N10  1  0.000  0.683  0.916  1.0
  N  N11  1  0.000  0.317  0.416  1.0
[/CIF]
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