The compound described by Nb4Co2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted hexagonal planar geometry to six equivalent Co(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent N(1) atoms. Co(1) is bonded to three equivalent Nb(1), six equivalent Nb(2), and three equivalent Co(1) atoms to form distorted CoNb9Co3 cuboctahedra that share corners with six equivalent Co(1)Nb9Co3 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with nine equivalent Co(1)Nb9Co3 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 46°. N(1) is bonded to six equivalent Nb(2) atoms to form NNb6 octahedra that share corners with six equivalent Co(1)Nb9Co3 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, and faces with six equivalent Co(1)Nb9Co3 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. is represented by the CIF file [CIF]
data_Nb4Co2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.231
_cell_length_b   8.231
_cell_length_c   8.231
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   394.253
_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
  Nb  Nb0  1  0.125  0.625  0.625  1.0
  Nb  Nb1  1  0.625  0.125  0.625  1.0
  Nb  Nb2  1  0.625  0.625  0.125  1.0
  Nb  Nb3  1  0.625  0.625  0.625  1.0
  Nb  Nb4  1  0.814  0.814  0.186  1.0
  Nb  Nb5  1  0.186  0.186  0.814  1.0
  Nb  Nb6  1  0.814  0.186  0.814  1.0
  Nb  Nb7  1  0.186  0.814  0.186  1.0
  Nb  Nb8  1  0.186  0.814  0.814  1.0
  Nb  Nb9  1  0.814  0.186  0.186  1.0
  Nb  Nb10  1  0.436  0.436  0.064  1.0
  Nb  Nb11  1  0.064  0.064  0.436  1.0
  Nb  Nb12  1  0.436  0.064  0.436  1.0
  Nb  Nb13  1  0.064  0.436  0.064  1.0
  Nb  Nb14  1  0.064  0.436  0.436  1.0
  Nb  Nb15  1  0.436  0.064  0.064  1.0
  Co  Co16  1  0.736  0.421  0.421  1.0
  Co  Co17  1  0.421  0.736  0.421  1.0
  Co  Co18  1  0.421  0.421  0.736  1.0
  Co  Co19  1  0.421  0.421  0.421  1.0
  Co  Co20  1  0.514  0.829  0.829  1.0
  Co  Co21  1  0.829  0.514  0.829  1.0
  Co  Co22  1  0.829  0.829  0.514  1.0
  Co  Co23  1  0.829  0.829  0.829  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
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The compound described by Nb4Co2N crystallizes in the cubic Fd-3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted hexagonal planar geometry to six equivalent Co(1) atoms. In the second Nb site, Nb(2) is bonded in a distorted bent 150 degrees geometry to four equivalent Co(1) and two equivalent N(1) atoms. Co(1) is bonded to three equivalent Nb(1), six equivalent Nb(2), and three equivalent Co(1) atoms to form distorted CoNb9Co3 cuboctahedra that share corners with six equivalent Co(1)Nb9Co3 cuboctahedra, corners with three equivalent N(1)Nb6 octahedra, faces with nine equivalent Co(1)Nb9Co3 cuboctahedra, and faces with three equivalent N(1)Nb6 octahedra. The corner-sharing octahedral tilt angles are 46°. N(1) is bonded to six equivalent Nb(2) atoms to form NNb6 octahedra that share corners with six equivalent Co(1)Nb9Co3 cuboctahedra, corners with six equivalent N(1)Nb6 octahedra, and faces with six equivalent Co(1)Nb9Co3 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. is represented by the CIF file [CIF]
data_Nb4Co2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.231
_cell_length_b   8.231
_cell_length_c   8.231
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   394.253
_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
  Nb  Nb0  1  0.125  0.625  0.625  1.0
  Nb  Nb1  1  0.625  0.125  0.625  1.0
  Nb  Nb2  1  0.625  0.625  0.125  1.0
  Nb  Nb3  1  0.625  0.625  0.625  1.0
  Nb  Nb4  1  0.814  0.814  0.186  1.0
  Nb  Nb5  1  0.186  0.186  0.814  1.0
  Nb  Nb6  1  0.814  0.186  0.814  1.0
  Nb  Nb7  1  0.186  0.814  0.186  1.0
  Nb  Nb8  1  0.186  0.814  0.814  1.0
  Nb  Nb9  1  0.814  0.186  0.186  1.0
  Nb  Nb10  1  0.436  0.436  0.064  1.0
  Nb  Nb11  1  0.064  0.064  0.436  1.0
  Nb  Nb12  1  0.436  0.064  0.436  1.0
  Nb  Nb13  1  0.064  0.436  0.064  1.0
  Nb  Nb14  1  0.064  0.436  0.436  1.0
  Nb  Nb15  1  0.436  0.064  0.064  1.0
  Co  Co16  1  0.736  0.421  0.421  1.0
  Co  Co17  1  0.421  0.736  0.421  1.0
  Co  Co18  1  0.421  0.421  0.736  1.0
  Co  Co19  1  0.421  0.421  0.421  1.0
  Co  Co20  1  0.514  0.829  0.829  1.0
  Co  Co21  1  0.829  0.514  0.829  1.0
  Co  Co22  1  0.829  0.829  0.514  1.0
  Co  Co23  1  0.829  0.829  0.829  1.0
  N  N24  1  0.625  0.125  0.125  1.0
  N  N25  1  0.125  0.625  0.125  1.0
  N  N26  1  0.125  0.125  0.625  1.0
  N  N27  1  0.125  0.125  0.125  1.0
[/CIF]
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