The structure described by Mo4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Ni(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF file [CIF]
data_Ni2Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.972
_cell_length_b   7.972
_cell_length_c   7.972
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   358.191
_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
  Ni  Ni0  1  0.996  0.335  0.335  1.0
  Ni  Ni1  1  0.915  0.915  0.915  1.0
  Ni  Ni2  1  0.335  0.335  0.996  1.0
  Ni  Ni3  1  0.915  0.915  0.254  1.0
  Ni  Ni4  1  0.254  0.915  0.915  1.0
  Ni  Ni5  1  0.335  0.996  0.335  1.0
  Ni  Ni6  1  0.915  0.254  0.915  1.0
  Ni  Ni7  1  0.335  0.335  0.335  1.0
  Mo  Mo8  1  0.305  0.695  0.695  1.0
  Mo  Mo9  1  0.125  0.125  0.625  1.0
  Mo  Mo10  1  0.555  0.555  0.945  1.0
  Mo  Mo11  1  0.305  0.695  0.305  1.0
  Mo  Mo12  1  0.305  0.305  0.695  1.0
  Mo  Mo13  1  0.695  0.305  0.305  1.0
  Mo  Mo14  1  0.945  0.945  0.555  1.0
  Mo  Mo15  1  0.945  0.555  0.945  1.0
  Mo  Mo16  1  0.945  0.555  0.555  1.0
  Mo  Mo17  1  0.555  0.945  0.945  1.0
  Mo  Mo18  1  0.125  0.125  0.125  1.0
  Mo  Mo19  1  0.695  0.695  0.305  1.0
  Mo  Mo20  1  0.695  0.305  0.695  1.0
  Mo  Mo21  1  0.555  0.945  0.555  1.0
  Mo  Mo22  1  0.625  0.125  0.125  1.0
  Mo  Mo23  1  0.125  0.625  0.125  1.0
  N  N24  1  0.625  0.125  0.625  1.0
  N  N25  1  0.625  0.625  0.125  1.0
  N  N26  1  0.125  0.625  0.625  1.0
  N  N27  1  0.625  0.625  0.625  1.0
[/CIF]
.
The structure described by Mo4Ni2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to six equivalent Ni(1) atoms. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to four equivalent Ni(1) and two equivalent N(1) atoms. Ni(1) is bonded in a 12-coordinate geometry to three equivalent Mo(2), six equivalent Mo(1), and three equivalent Ni(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°. is represented by the CIF file [CIF]
data_Ni2Mo4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.972
_cell_length_b   7.972
_cell_length_c   7.972
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   358.191
_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
  Ni  Ni0  1  0.996  0.335  0.335  1.0
  Ni  Ni1  1  0.915  0.915  0.915  1.0
  Ni  Ni2  1  0.335  0.335  0.996  1.0
  Ni  Ni3  1  0.915  0.915  0.254  1.0
  Ni  Ni4  1  0.254  0.915  0.915  1.0
  Ni  Ni5  1  0.335  0.996  0.335  1.0
  Ni  Ni6  1  0.915  0.254  0.915  1.0
  Ni  Ni7  1  0.335  0.335  0.335  1.0
  Mo  Mo8  1  0.305  0.695  0.695  1.0
  Mo  Mo9  1  0.125  0.125  0.625  1.0
  Mo  Mo10  1  0.555  0.555  0.945  1.0
  Mo  Mo11  1  0.305  0.695  0.305  1.0
  Mo  Mo12  1  0.305  0.305  0.695  1.0
  Mo  Mo13  1  0.695  0.305  0.305  1.0
  Mo  Mo14  1  0.945  0.945  0.555  1.0
  Mo  Mo15  1  0.945  0.555  0.945  1.0
  Mo  Mo16  1  0.945  0.555  0.555  1.0
  Mo  Mo17  1  0.555  0.945  0.945  1.0
  Mo  Mo18  1  0.125  0.125  0.125  1.0
  Mo  Mo19  1  0.695  0.695  0.305  1.0
  Mo  Mo20  1  0.695  0.305  0.695  1.0
  Mo  Mo21  1  0.555  0.945  0.555  1.0
  Mo  Mo22  1  0.625  0.125  0.125  1.0
  Mo  Mo23  1  0.125  0.625  0.125  1.0
  N  N24  1  0.625  0.125  0.625  1.0
  N  N25  1  0.625  0.625  0.125  1.0
  N  N26  1  0.125  0.625  0.625  1.0
  N  N27  1  0.625  0.625  0.625  1.0
[/CIF]
.