The material described by WFe6N4 crystallizes in the tetragonal P4_2/nmc space group. W(1) is bonded to four equivalent N(1) atoms to form distorted WN4 tetrahedra that share corners with eight equivalent Fe(1)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent N(1) atoms to form FeN4 tetrahedra that share corners with four equivalent W(1)N4 tetrahedra and edges with two equivalent Fe(1)N4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. N(1) is bonded to one W(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing NFe6W pentagonal bipyramids. is represented by the CIF file [CIF]
data_Fe6WN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.763
_cell_length_b   6.763
_cell_length_c   4.646
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.543
_cell_formula_units_Z   2
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  0.000  0.500  0.513  1.0
  Fe  Fe1  1  0.500  0.000  0.987  1.0
  Fe  Fe2  1  0.500  0.000  0.487  1.0
  Fe  Fe3  1  0.000  0.500  0.013  1.0
  Fe  Fe4  1  0.194  0.194  0.500  1.0
  Fe  Fe5  1  0.806  0.806  0.500  1.0
  Fe  Fe6  1  0.694  0.694  0.000  1.0
  Fe  Fe7  1  0.306  0.306  0.000  1.0
  Fe  Fe8  1  0.806  0.194  0.500  1.0
  Fe  Fe9  1  0.194  0.806  0.500  1.0
  Fe  Fe10  1  0.306  0.694  0.000  1.0
  Fe  Fe11  1  0.694  0.306  0.000  1.0
  W  W12  1  0.500  0.500  0.500  1.0
  W  W13  1  0.000  0.000  0.000  1.0
  N  N14  1  0.231  0.500  0.286  1.0
  N  N15  1  0.769  0.500  0.286  1.0
  N  N16  1  0.731  0.000  0.214  1.0
  N  N17  1  0.269  0.000  0.214  1.0
  N  N18  1  0.500  0.231  0.714  1.0
  N  N19  1  0.500  0.769  0.714  1.0
  N  N20  1  0.000  0.731  0.786  1.0
  N  N21  1  0.000  0.269  0.786  1.0
[/CIF]
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The material described by WFe6N4 crystallizes in the tetragonal P4_2/nmc space group. W(1) is bonded to four equivalent N(1) atoms to form distorted WN4 tetrahedra that share corners with eight equivalent Fe(1)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent N(1) atoms to form FeN4 tetrahedra that share corners with four equivalent W(1)N4 tetrahedra and edges with two equivalent Fe(1)N4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. N(1) is bonded to one W(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of distorted corner and edge-sharing NFe6W pentagonal bipyramids. is represented by the CIF file [CIF]
data_Fe6WN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.763
_cell_length_b   6.763
_cell_length_c   4.646
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   212.543
_cell_formula_units_Z   2
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  0.000  0.500  0.513  1.0
  Fe  Fe1  1  0.500  0.000  0.987  1.0
  Fe  Fe2  1  0.500  0.000  0.487  1.0
  Fe  Fe3  1  0.000  0.500  0.013  1.0
  Fe  Fe4  1  0.194  0.194  0.500  1.0
  Fe  Fe5  1  0.806  0.806  0.500  1.0
  Fe  Fe6  1  0.694  0.694  0.000  1.0
  Fe  Fe7  1  0.306  0.306  0.000  1.0
  Fe  Fe8  1  0.806  0.194  0.500  1.0
  Fe  Fe9  1  0.194  0.806  0.500  1.0
  Fe  Fe10  1  0.306  0.694  0.000  1.0
  Fe  Fe11  1  0.694  0.306  0.000  1.0
  W  W12  1  0.500  0.500  0.500  1.0
  W  W13  1  0.000  0.000  0.000  1.0
  N  N14  1  0.231  0.500  0.286  1.0
  N  N15  1  0.769  0.500  0.286  1.0
  N  N16  1  0.731  0.000  0.214  1.0
  N  N17  1  0.269  0.000  0.214  1.0
  N  N18  1  0.500  0.231  0.714  1.0
  N  N19  1  0.500  0.769  0.714  1.0
  N  N20  1  0.000  0.731  0.786  1.0
  N  N21  1  0.000  0.269  0.786  1.0
[/CIF]
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