The structure described by NiMo4N5 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(5), two equivalent N(2), and three equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded to one N(1), two equivalent N(3), and three equivalent N(2) atoms to form a mixture of distorted corner, face, and edge-sharing MoN6 pentagonal pyramids. In the third Mo site, Mo(3) is bonded to one N(2), two equivalent N(4), and three equivalent N(3) atoms to form a mixture of distorted corner, face, and edge-sharing MoN6 pentagonal pyramids. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one N(3), two equivalent N(5), and three equivalent N(4) atoms. Ni(1) is bonded in a 6-coordinate geometry to one N(4), two equivalent N(1), and three equivalent N(5) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Mo(2), three equivalent Mo(1), and two equivalent Ni(1) atoms to form distorted NNi2Mo4 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(1)Ni2Mo4 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(1)Ni2Mo4 pentagonal pyramids, edges with two equivalent N(5)Ni3Mo3 pentagonal pyramids,  a faceface with one N(2)Mo6 pentagonal pyramid, and  a faceface with one N(5)Ni3Mo3 pentagonal pyramid. In the second N site, N(2) is bonded to one Mo(3), two equivalent Mo(1), and three equivalent Mo(2) atoms to form distorted NMo6 pentagonal pyramids that share corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(1)Ni2Mo4 pentagonal pyramids,  a faceface with one N(3)Mo6 pentagonal pyramid, and  a faceface with one N(1)Ni2Mo4 pentagonal pyramid. In the third N site, N(3) is bonded to one Mo(4), two equivalent Mo(2), and three equivalent Mo(3) atoms to form distorted NMo6 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(4)NiMo5 pentagonal pyramids,  a faceface with one N(2)Mo6 pentagonal pyramid, and  a faceface with one N(4)NiMo5 pentagonal pyramid. In the fourth N site, N(4) is bonded to two equivalent Mo(3), three equivalent Mo(4), and one Ni(1) atom to form distorted NNiMo5 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with four equivalent N(4)NiMo5 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(5)Ni3Mo3 pentagonal pyramids, edges with two equivalent N(4)NiMo5 pentagonal pyramids,  a faceface with one N(3)Mo6 pentagonal pyramid, and  a faceface with one N(5)Ni3Mo3 pentagonal pyramid. In the fifth N site, N(5) is bonded to one Mo(1), two equivalent Mo(4), and three equivalent Ni(1) atoms to form distorted NNi3Mo3 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(5)Ni3Mo3 pentagonal pyramids, edges with two equivalent N(1)Ni2Mo4 pentagonal pyramids, edges with two equivalent N(5)Ni3Mo3 pentagonal pyramids, edges with two equivalent N(4)NiMo5 pentagonal pyramids,  a faceface with one N(1)Ni2Mo4 pentagonal pyramid, and  a faceface with one N(4)NiMo5 pentagonal pyramid. is represented by the CIF file [CIF]
data_NiMo4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.997
_cell_length_b   3.997
_cell_length_c   9.909
_cell_angle_alpha   72.962
_cell_angle_beta   72.962
_cell_angle_gamma   42.330
_symmetry_Int_Tables_number   1
_cell_volume   101.183
_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
  Ni  Ni0  1  0.195  0.195  0.202  1.0
  Mo  Mo1  1  0.999  0.999  0.004  1.0
  Mo  Mo2  1  0.796  0.796  0.803  1.0
  Mo  Mo3  1  0.599  0.599  0.600  1.0
  Mo  Mo4  1  0.402  0.402  0.390  1.0
  N  N5  1  0.696  0.696  0.024  1.0
  N  N6  1  0.496  0.496  0.836  1.0
  N  N7  1  0.299  0.299  0.634  1.0
  N  N8  1  0.101  0.101  0.439  1.0
  N  N9  1  0.920  0.920  0.235  1.0
[/CIF]
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The structure described by NiMo4N5 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one N(5), two equivalent N(2), and three equivalent N(1) atoms. In the second Mo site, Mo(2) is bonded to one N(1), two equivalent N(3), and three equivalent N(2) atoms to form a mixture of distorted corner, face, and edge-sharing MoN6 pentagonal pyramids. In the third Mo site, Mo(3) is bonded to one N(2), two equivalent N(4), and three equivalent N(3) atoms to form a mixture of distorted corner, face, and edge-sharing MoN6 pentagonal pyramids. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one N(3), two equivalent N(5), and three equivalent N(4) atoms. Ni(1) is bonded in a 6-coordinate geometry to one N(4), two equivalent N(1), and three equivalent N(5) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded to one Mo(2), three equivalent Mo(1), and two equivalent Ni(1) atoms to form distorted NNi2Mo4 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(1)Ni2Mo4 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(1)Ni2Mo4 pentagonal pyramids, edges with two equivalent N(5)Ni3Mo3 pentagonal pyramids,  a faceface with one N(2)Mo6 pentagonal pyramid, and  a faceface with one N(5)Ni3Mo3 pentagonal pyramid. In the second N site, N(2) is bonded to one Mo(3), two equivalent Mo(1), and three equivalent Mo(2) atoms to form distorted NMo6 pentagonal pyramids that share corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(1)Ni2Mo4 pentagonal pyramids,  a faceface with one N(3)Mo6 pentagonal pyramid, and  a faceface with one N(1)Ni2Mo4 pentagonal pyramid. In the third N site, N(3) is bonded to one Mo(4), two equivalent Mo(2), and three equivalent Mo(3) atoms to form distorted NMo6 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(4)NiMo5 pentagonal pyramids,  a faceface with one N(2)Mo6 pentagonal pyramid, and  a faceface with one N(4)NiMo5 pentagonal pyramid. In the fourth N site, N(4) is bonded to two equivalent Mo(3), three equivalent Mo(4), and one Ni(1) atom to form distorted NNiMo5 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(5)Ni3Mo3 pentagonal pyramids, corners with four equivalent N(4)NiMo5 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(5)Ni3Mo3 pentagonal pyramids, edges with two equivalent N(4)NiMo5 pentagonal pyramids,  a faceface with one N(3)Mo6 pentagonal pyramid, and  a faceface with one N(5)Ni3Mo3 pentagonal pyramid. In the fifth N site, N(5) is bonded to one Mo(1), two equivalent Mo(4), and three equivalent Ni(1) atoms to form distorted NNi3Mo3 pentagonal pyramids that share corners with two equivalent N(2)Mo6 pentagonal pyramids, corners with two equivalent N(3)Mo6 pentagonal pyramids, corners with two equivalent N(1)Ni2Mo4 pentagonal pyramids, corners with two equivalent N(4)NiMo5 pentagonal pyramids, corners with four equivalent N(5)Ni3Mo3 pentagonal pyramids, edges with two equivalent N(1)Ni2Mo4 pentagonal pyramids, edges with two equivalent N(5)Ni3Mo3 pentagonal pyramids, edges with two equivalent N(4)NiMo5 pentagonal pyramids,  a faceface with one N(1)Ni2Mo4 pentagonal pyramid, and  a faceface with one N(4)NiMo5 pentagonal pyramid. is represented by the CIF file [CIF]
data_NiMo4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.997
_cell_length_b   3.997
_cell_length_c   9.909
_cell_angle_alpha   72.962
_cell_angle_beta   72.962
_cell_angle_gamma   42.330
_symmetry_Int_Tables_number   1
_cell_volume   101.183
_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
  Ni  Ni0  1  0.195  0.195  0.202  1.0
  Mo  Mo1  1  0.999  0.999  0.004  1.0
  Mo  Mo2  1  0.796  0.796  0.803  1.0
  Mo  Mo3  1  0.599  0.599  0.600  1.0
  Mo  Mo4  1  0.402  0.402  0.390  1.0
  N  N5  1  0.696  0.696  0.024  1.0
  N  N6  1  0.496  0.496  0.836  1.0
  N  N7  1  0.299  0.299  0.634  1.0
  N  N8  1  0.101  0.101  0.439  1.0
  N  N9  1  0.920  0.920  0.235  1.0
[/CIF]
.