The structure described by Mo3N2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Mo(2) atoms. In the second N site, N(2) is bonded to two equivalent Mo(1) and four equivalent Mo(2) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mo3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.160
_cell_length_b   4.160
_cell_length_c   4.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   70.577
_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
  Mo  Mo0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.500  0.000  0.500  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  N  N3  1  0.500  0.500  0.500  1.0
  N  N4  1  0.000  0.000  0.500  1.0
[/CIF]
.
The structure described by Mo3N2 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a linear geometry to two equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a square co-planar geometry to four equivalent Mo(2) atoms. In the second N site, N(2) is bonded to two equivalent Mo(1) and four equivalent Mo(2) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mo3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.160
_cell_length_b   4.160
_cell_length_c   4.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   70.577
_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
  Mo  Mo0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.500  0.000  0.500  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  N  N3  1  0.500  0.500  0.500  1.0
  N  N4  1  0.000  0.000  0.500  1.0
[/CIF]
.