The structure described by Mg2NbN3 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with four equivalent Mg(1)N5 trigonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Nb(1)N5 trigonal bipyramids, and edges with four equivalent Mg(1)N5 trigonal bipyramids. Nb(1) is bonded to one N(1) and four equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with eight equivalent Mg(1)N5 trigonal bipyramids, edges with two equivalent Nb(1)N5 trigonal bipyramids, and edges with four equivalent Mg(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Mg(1) and one Nb(1) atom to form NMg4Nb trigonal bipyramids that share corners with eight equivalent N(2)Mg3Nb2 trigonal bipyramids, edges with two equivalent N(1)Mg4Nb trigonal bipyramids, and edges with four equivalent N(2)Mg3Nb2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Mg(1) and two equivalent Nb(1) atoms to form NMg3Nb2 trigonal bipyramids that share corners with four equivalent N(2)Mg3Nb2 trigonal bipyramids, corners with four equivalent N(1)Mg4Nb trigonal bipyramids, edges with two equivalent N(1)Mg4Nb trigonal bipyramids, and edges with four equivalent N(2)Mg3Nb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Mg2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   5.673
_cell_length_c   5.723
_cell_angle_alpha   66.900
_cell_angle_beta   66.900
_cell_angle_gamma   65.911
_symmetry_Int_Tables_number   1
_cell_volume   148.656
_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
  Mg  Mg0  1  0.755  0.916  0.077  1.0
  Mg  Mg1  1  0.084  0.245  0.423  1.0
  Mg  Mg2  1  0.245  0.084  0.923  1.0
  Mg  Mg3  1  0.916  0.755  0.577  1.0
  Nb  Nb4  1  0.411  0.589  0.750  1.0
  Nb  Nb5  1  0.589  0.411  0.250  1.0
  N  N6  1  0.097  0.903  0.750  1.0
  N  N7  1  0.903  0.097  0.250  1.0
  N  N8  1  0.728  0.587  0.425  1.0
  N  N9  1  0.413  0.272  0.075  1.0
  N  N10  1  0.272  0.413  0.575  1.0
  N  N11  1  0.587  0.728  0.925  1.0
[/CIF]
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The structure described by Mg2NbN3 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form MgN5 trigonal bipyramids that share corners with four equivalent Mg(1)N5 trigonal bipyramids, corners with four equivalent Nb(1)N5 trigonal bipyramids, edges with two equivalent Nb(1)N5 trigonal bipyramids, and edges with four equivalent Mg(1)N5 trigonal bipyramids. Nb(1) is bonded to one N(1) and four equivalent N(2) atoms to form NbN5 trigonal bipyramids that share corners with eight equivalent Mg(1)N5 trigonal bipyramids, edges with two equivalent Nb(1)N5 trigonal bipyramids, and edges with four equivalent Mg(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(1) is bonded to four equivalent Mg(1) and one Nb(1) atom to form NMg4Nb trigonal bipyramids that share corners with eight equivalent N(2)Mg3Nb2 trigonal bipyramids, edges with two equivalent N(1)Mg4Nb trigonal bipyramids, and edges with four equivalent N(2)Mg3Nb2 trigonal bipyramids. In the second N site, N(2) is bonded to three equivalent Mg(1) and two equivalent Nb(1) atoms to form NMg3Nb2 trigonal bipyramids that share corners with four equivalent N(2)Mg3Nb2 trigonal bipyramids, corners with four equivalent N(1)Mg4Nb trigonal bipyramids, edges with two equivalent N(1)Mg4Nb trigonal bipyramids, and edges with four equivalent N(2)Mg3Nb2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Mg2NbN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   5.673
_cell_length_c   5.723
_cell_angle_alpha   66.900
_cell_angle_beta   66.900
_cell_angle_gamma   65.911
_symmetry_Int_Tables_number   1
_cell_volume   148.656
_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
  Mg  Mg0  1  0.755  0.916  0.077  1.0
  Mg  Mg1  1  0.084  0.245  0.423  1.0
  Mg  Mg2  1  0.245  0.084  0.923  1.0
  Mg  Mg3  1  0.916  0.755  0.577  1.0
  Nb  Nb4  1  0.411  0.589  0.750  1.0
  Nb  Nb5  1  0.589  0.411  0.250  1.0
  N  N6  1  0.097  0.903  0.750  1.0
  N  N7  1  0.903  0.097  0.250  1.0
  N  N8  1  0.728  0.587  0.425  1.0
  N  N9  1  0.413  0.272  0.075  1.0
  N  N10  1  0.272  0.413  0.575  1.0
  N  N11  1  0.587  0.728  0.925  1.0
[/CIF]
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