The crystal structure described by W5Fe3N8 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. There are three inequivalent W sites. In the first W site, W(1) is bonded to three equivalent N(1) and three equivalent N(3) atoms to form WN6 octahedra that share corners with six equivalent W(3)N6 pentagonal pyramids, corners with six equivalent Fe(2)N6 pentagonal pyramids, edges with six equivalent W(1)N6 octahedra,  a faceface with one W(3)N6 pentagonal pyramid, and  a faceface with one Fe(2)N6 pentagonal pyramid. In the second W site, W(2) is bonded to three equivalent N(2) and three equivalent N(4) atoms to form WN6 octahedra that share corners with six equivalent Fe(1)N6 pentagonal pyramids, corners with six equivalent Fe(2)N6 pentagonal pyramids, edges with six equivalent W(2)N6 octahedra,  a faceface with one Fe(1)N6 pentagonal pyramid, and  a faceface with one Fe(2)N6 pentagonal pyramid. In the third W site, W(3) is bonded to six equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent N(2) atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve equivalent W(2)N6 octahedra, edges with six equivalent Fe(1)N6 pentagonal pyramids, and faces with two equivalent W(2)N6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Fe site, Fe(2) is bonded to three equivalent N(3) and three equivalent N(4) atoms to form distorted FeN6 pentagonal pyramids that share corners with six equivalent W(1)N6 octahedra, corners with six equivalent W(2)N6 octahedra, edges with six equivalent Fe(2)N6 pentagonal pyramids,  a faceface with one W(1)N6 octahedra, and  a faceface with one W(2)N6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four inequivalent N sites. In the first N site, N(1) is bonded to three equivalent W(1) and three equivalent W(3) atoms to form distorted NW6 pentagonal pyramids that share corners with three equivalent N(3)Fe3W3 pentagonal pyramids, corners with six equivalent N(1)W6 pentagonal pyramids, edges with three equivalent N(3)Fe3W3 pentagonal pyramids, edges with six equivalent N(1)W6 pentagonal pyramids, and  a faceface with one N(1)W6 pentagonal pyramid. In the second N site, N(2) is bonded to three equivalent W(2) and three equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing NFe3W3 pentagonal pyramids. In the third N site, N(3) is bonded to three equivalent W(1) and three equivalent Fe(2) atoms to form distorted NFe3W3 pentagonal pyramids that share corners with three equivalent N(1)W6 pentagonal pyramids, corners with six equivalent N(4)Fe3W3 pentagonal pyramids, edges with three equivalent N(1)W6 pentagonal pyramids, edges with six equivalent N(3)Fe3W3 pentagonal pyramids, and  a faceface with one N(4)Fe3W3 pentagonal pyramid. In the fourth N site, N(4) is bonded to three equivalent W(2) and three equivalent Fe(2) atoms to form a mixture of distorted face, corner, and edge-sharing NFe3W3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3W5N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.876
_cell_length_b   2.876
_cell_length_c   22.537
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   161.437
_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
  Fe  Fe0  1  1.000  0.000  0.875  1.0
  Fe  Fe1  1  0.000  1.000  0.122  1.0
  Fe  Fe2  1  0.000  1.000  0.628  1.0
  W  W3  1  1.000  0.000  0.246  1.0
  W  W4  1  0.000  0.000  0.751  1.0
  W  W5  1  0.000  0.000  0.999  1.0
  W  W6  1  1.000  0.000  0.504  1.0
  W  W7  1  0.000  1.000  0.375  1.0
  N  N8  1  0.334  0.333  0.315  1.0
  N  N9  1  0.333  0.333  0.811  1.0
  N  N10  1  0.666  0.667  0.187  1.0
  N  N11  1  0.667  0.667  0.691  1.0
  N  N12  1  0.667  0.667  0.059  1.0
  N  N13  1  0.666  0.667  0.563  1.0
  N  N14  1  0.334  0.333  0.435  1.0
  N  N15  1  0.333  0.333  0.939  1.0
[/CIF]
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The crystal structure described by W5Fe3N8 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. There are three inequivalent W sites. In the first W site, W(1) is bonded to three equivalent N(1) and three equivalent N(3) atoms to form WN6 octahedra that share corners with six equivalent W(3)N6 pentagonal pyramids, corners with six equivalent Fe(2)N6 pentagonal pyramids, edges with six equivalent W(1)N6 octahedra,  a faceface with one W(3)N6 pentagonal pyramid, and  a faceface with one Fe(2)N6 pentagonal pyramid. In the second W site, W(2) is bonded to three equivalent N(2) and three equivalent N(4) atoms to form WN6 octahedra that share corners with six equivalent Fe(1)N6 pentagonal pyramids, corners with six equivalent Fe(2)N6 pentagonal pyramids, edges with six equivalent W(2)N6 octahedra,  a faceface with one Fe(1)N6 pentagonal pyramid, and  a faceface with one Fe(2)N6 pentagonal pyramid. In the third W site, W(3) is bonded to six equivalent N(1) atoms to form a mixture of distorted face, corner, and edge-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent N(2) atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve equivalent W(2)N6 octahedra, edges with six equivalent Fe(1)N6 pentagonal pyramids, and faces with two equivalent W(2)N6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Fe site, Fe(2) is bonded to three equivalent N(3) and three equivalent N(4) atoms to form distorted FeN6 pentagonal pyramids that share corners with six equivalent W(1)N6 octahedra, corners with six equivalent W(2)N6 octahedra, edges with six equivalent Fe(2)N6 pentagonal pyramids,  a faceface with one W(1)N6 octahedra, and  a faceface with one W(2)N6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four inequivalent N sites. In the first N site, N(1) is bonded to three equivalent W(1) and three equivalent W(3) atoms to form distorted NW6 pentagonal pyramids that share corners with three equivalent N(3)Fe3W3 pentagonal pyramids, corners with six equivalent N(1)W6 pentagonal pyramids, edges with three equivalent N(3)Fe3W3 pentagonal pyramids, edges with six equivalent N(1)W6 pentagonal pyramids, and  a faceface with one N(1)W6 pentagonal pyramid. In the second N site, N(2) is bonded to three equivalent W(2) and three equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing NFe3W3 pentagonal pyramids. In the third N site, N(3) is bonded to three equivalent W(1) and three equivalent Fe(2) atoms to form distorted NFe3W3 pentagonal pyramids that share corners with three equivalent N(1)W6 pentagonal pyramids, corners with six equivalent N(4)Fe3W3 pentagonal pyramids, edges with three equivalent N(1)W6 pentagonal pyramids, edges with six equivalent N(3)Fe3W3 pentagonal pyramids, and  a faceface with one N(4)Fe3W3 pentagonal pyramid. In the fourth N site, N(4) is bonded to three equivalent W(2) and three equivalent Fe(2) atoms to form a mixture of distorted face, corner, and edge-sharing NFe3W3 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3W5N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.876
_cell_length_b   2.876
_cell_length_c   22.537
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   161.437
_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
  Fe  Fe0  1  1.000  0.000  0.875  1.0
  Fe  Fe1  1  0.000  1.000  0.122  1.0
  Fe  Fe2  1  0.000  1.000  0.628  1.0
  W  W3  1  1.000  0.000  0.246  1.0
  W  W4  1  0.000  0.000  0.751  1.0
  W  W5  1  0.000  0.000  0.999  1.0
  W  W6  1  1.000  0.000  0.504  1.0
  W  W7  1  0.000  1.000  0.375  1.0
  N  N8  1  0.334  0.333  0.315  1.0
  N  N9  1  0.333  0.333  0.811  1.0
  N  N10  1  0.666  0.667  0.187  1.0
  N  N11  1  0.667  0.667  0.691  1.0
  N  N12  1  0.667  0.667  0.059  1.0
  N  N13  1  0.666  0.667  0.563  1.0
  N  N14  1  0.334  0.333  0.435  1.0
  N  N15  1  0.333  0.333  0.939  1.0
[/CIF]
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