The crystal structure described by Mo4CoN5 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded to two equivalent N(2) and four equivalent N(3) atoms to form a mixture of distorted edge, corner, and face-sharing MoN6 pentagonal pyramids. In the third Mo site, Mo(3) is bonded to two equivalent N(3) and four equivalent N(4) atoms to form a mixture of distorted edge, corner, and face-sharing MoN6 pentagonal pyramids. In the fourth Mo site, Mo(4) is bonded to two equivalent N(4) and four equivalent N(5) atoms to form a mixture of distorted edge, corner, and face-sharing MoN6 pentagonal pyramids. Co(1) is bonded in a 6-coordinate geometry to two equivalent N(5) and four equivalent N(1) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mo(1) and four equivalent Co(1) atoms to form distorted NCo4Mo2 pentagonal pyramids that share corners with four equivalent N(5)Co2Mo4 pentagonal pyramids, corners with four equivalent N(1)Co4Mo2 pentagonal pyramids, corners with four equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(5)Co2Mo4 pentagonal pyramids, edges with two equivalent N(1)Co4Mo2 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, and faces with two equivalent N(1)Co4Mo2 pentagonal pyramids. In the second N site, N(2) is bonded to two equivalent Mo(2) and four equivalent Mo(1) atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent N(1)Co4Mo2 pentagonal pyramids, corners with four equivalent N(2)Mo6 pentagonal pyramids, corners with four equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(1)Co4Mo2 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, and faces with two equivalent N(2)Mo6 pentagonal pyramids. In the third N site, N(3) is bonded to two equivalent Mo(3) and four equivalent Mo(2) atoms to form a mixture of distorted edge, corner, and face-sharing NMo6 pentagonal pyramids. In the fourth N site, N(4) is bonded to two equivalent Mo(4) and four equivalent Mo(3) atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent N(5)Co2Mo4 pentagonal pyramids, corners with four equivalent N(3)Mo6 pentagonal pyramids, corners with four equivalent N(4)Mo6 pentagonal pyramids, edges with two equivalent N(5)Co2Mo4 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(4)Mo6 pentagonal pyramids, and faces with two equivalent N(4)Mo6 pentagonal pyramids. In the fifth N site, N(5) is bonded to four equivalent Mo(4) and two equivalent Co(1) atoms to form distorted NCo2Mo4 pentagonal pyramids that share corners with four equivalent N(5)Co2Mo4 pentagonal pyramids, corners with four equivalent N(1)Co4Mo2 pentagonal pyramids, corners with four equivalent N(4)Mo6 pentagonal pyramids, edges with two equivalent N(5)Co2Mo4 pentagonal pyramids, edges with two equivalent N(1)Co4Mo2 pentagonal pyramids, edges with two equivalent N(4)Mo6 pentagonal pyramids, and faces with two equivalent N(5)Co2Mo4 pentagonal pyramids. is represented by the CIF file [CIF]
data_CoMo4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.426
_cell_length_b   12.426
_cell_length_c   2.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   166.811
_symmetry_Int_Tables_number   1
_cell_volume   99.081
_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
  Co  Co0  1  0.990  0.010  0.000  1.0
  Mo  Mo1  1  0.404  0.596  0.000  1.0
  Mo  Mo2  1  0.802  0.198  0.000  1.0
  Mo  Mo3  1  0.199  0.801  0.000  1.0
  Mo  Mo4  1  0.599  0.401  0.000  1.0
  N  N5  1  0.469  0.531  0.500  1.0
  N  N6  1  0.870  0.130  0.500  1.0
  N  N7  1  0.267  0.733  0.500  1.0
  N  N8  1  0.666  0.334  0.500  1.0
  N  N9  1  0.067  0.933  0.500  1.0
[/CIF]
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The crystal structure described by Mo4CoN5 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent N(1) and four equivalent N(2) atoms. In the second Mo site, Mo(2) is bonded to two equivalent N(2) and four equivalent N(3) atoms to form a mixture of distorted edge, corner, and face-sharing MoN6 pentagonal pyramids. In the third Mo site, Mo(3) is bonded to two equivalent N(3) and four equivalent N(4) atoms to form a mixture of distorted edge, corner, and face-sharing MoN6 pentagonal pyramids. In the fourth Mo site, Mo(4) is bonded to two equivalent N(4) and four equivalent N(5) atoms to form a mixture of distorted edge, corner, and face-sharing MoN6 pentagonal pyramids. Co(1) is bonded in a 6-coordinate geometry to two equivalent N(5) and four equivalent N(1) atoms. There are five inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mo(1) and four equivalent Co(1) atoms to form distorted NCo4Mo2 pentagonal pyramids that share corners with four equivalent N(5)Co2Mo4 pentagonal pyramids, corners with four equivalent N(1)Co4Mo2 pentagonal pyramids, corners with four equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(5)Co2Mo4 pentagonal pyramids, edges with two equivalent N(1)Co4Mo2 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, and faces with two equivalent N(1)Co4Mo2 pentagonal pyramids. In the second N site, N(2) is bonded to two equivalent Mo(2) and four equivalent Mo(1) atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent N(1)Co4Mo2 pentagonal pyramids, corners with four equivalent N(2)Mo6 pentagonal pyramids, corners with four equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(1)Co4Mo2 pentagonal pyramids, edges with two equivalent N(2)Mo6 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, and faces with two equivalent N(2)Mo6 pentagonal pyramids. In the third N site, N(3) is bonded to two equivalent Mo(3) and four equivalent Mo(2) atoms to form a mixture of distorted edge, corner, and face-sharing NMo6 pentagonal pyramids. In the fourth N site, N(4) is bonded to two equivalent Mo(4) and four equivalent Mo(3) atoms to form distorted NMo6 pentagonal pyramids that share corners with four equivalent N(5)Co2Mo4 pentagonal pyramids, corners with four equivalent N(3)Mo6 pentagonal pyramids, corners with four equivalent N(4)Mo6 pentagonal pyramids, edges with two equivalent N(5)Co2Mo4 pentagonal pyramids, edges with two equivalent N(3)Mo6 pentagonal pyramids, edges with two equivalent N(4)Mo6 pentagonal pyramids, and faces with two equivalent N(4)Mo6 pentagonal pyramids. In the fifth N site, N(5) is bonded to four equivalent Mo(4) and two equivalent Co(1) atoms to form distorted NCo2Mo4 pentagonal pyramids that share corners with four equivalent N(5)Co2Mo4 pentagonal pyramids, corners with four equivalent N(1)Co4Mo2 pentagonal pyramids, corners with four equivalent N(4)Mo6 pentagonal pyramids, edges with two equivalent N(5)Co2Mo4 pentagonal pyramids, edges with two equivalent N(1)Co4Mo2 pentagonal pyramids, edges with two equivalent N(4)Mo6 pentagonal pyramids, and faces with two equivalent N(5)Co2Mo4 pentagonal pyramids. is represented by the CIF file [CIF]
data_CoMo4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.426
_cell_length_b   12.426
_cell_length_c   2.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   166.811
_symmetry_Int_Tables_number   1
_cell_volume   99.081
_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
  Co  Co0  1  0.990  0.010  0.000  1.0
  Mo  Mo1  1  0.404  0.596  0.000  1.0
  Mo  Mo2  1  0.802  0.198  0.000  1.0
  Mo  Mo3  1  0.199  0.801  0.000  1.0
  Mo  Mo4  1  0.599  0.401  0.000  1.0
  N  N5  1  0.469  0.531  0.500  1.0
  N  N6  1  0.870  0.130  0.500  1.0
  N  N7  1  0.267  0.733  0.500  1.0
  N  N8  1  0.666  0.334  0.500  1.0
  N  N9  1  0.067  0.933  0.500  1.0
[/CIF]
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