The material described by Fe6Ge2N crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to four equivalent Ge(1) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Ge(1) atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent Fe(2)Fe8Ge4 cuboctahedra; corners with four equivalent N(1)Fe6 octahedra; edges with eight equivalent Ge(1)Fe12 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with eight Fe(2,2)Fe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the third Fe site, Fe(2) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Ge(1) atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent Fe(2)Fe8Ge4 cuboctahedra; corners with four equivalent N(1)Fe6 octahedra; edges with eight equivalent Ge(1)Fe12 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with eight Fe(2,2)Fe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Fe site, Fe(3) is bonded in a single-bond geometry to four Fe(2,2); four equivalent Ge(1); and one N(1) atom. Ge(1) is bonded to four equivalent Fe(1); four Fe(2,2); and four equivalent Fe(3) atoms to form GeFe12 cuboctahedra that share corners with twelve equivalent Ge(1)Fe12 cuboctahedra; edges with eight Fe(2,2)Fe8Ge4 cuboctahedra; faces with four Fe(2,2)Fe8Ge4 cuboctahedra; faces with six equivalent Ge(1)Fe12 cuboctahedra; and faces with four equivalent N(1)Fe6 octahedra. N(1) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form NFe6 octahedra that share corners with eight Fe(2,2)Fe8Ge4 cuboctahedra; corners with four equivalent N(1)Fe6 octahedra; and faces with eight equivalent Ge(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe6Ge2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.765
_cell_length_b   3.765
_cell_length_c   7.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.072
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.267  1.0
  Fe  Fe5  1  0.000  0.000  0.733  1.0
  Ge  Ge6  1  0.500  0.500  0.256  1.0
  Ge  Ge7  1  0.500  0.500  0.744  1.0
  N  N8  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Fe6Ge2N crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to four equivalent Ge(1) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Ge(1) atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent Fe(2)Fe8Ge4 cuboctahedra; corners with four equivalent N(1)Fe6 octahedra; edges with eight equivalent Ge(1)Fe12 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with eight Fe(2,2)Fe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the third Fe site, Fe(2) is bonded to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Ge(1) atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent Fe(2)Fe8Ge4 cuboctahedra; corners with four equivalent N(1)Fe6 octahedra; edges with eight equivalent Ge(1)Fe12 cuboctahedra; faces with four equivalent Ge(1)Fe12 cuboctahedra; and faces with eight Fe(2,2)Fe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth Fe site, Fe(3) is bonded in a single-bond geometry to four Fe(2,2); four equivalent Ge(1); and one N(1) atom. Ge(1) is bonded to four equivalent Fe(1); four Fe(2,2); and four equivalent Fe(3) atoms to form GeFe12 cuboctahedra that share corners with twelve equivalent Ge(1)Fe12 cuboctahedra; edges with eight Fe(2,2)Fe8Ge4 cuboctahedra; faces with four Fe(2,2)Fe8Ge4 cuboctahedra; faces with six equivalent Ge(1)Fe12 cuboctahedra; and faces with four equivalent N(1)Fe6 octahedra. N(1) is bonded to two equivalent Fe(3) and four equivalent Fe(1) atoms to form NFe6 octahedra that share corners with eight Fe(2,2)Fe8Ge4 cuboctahedra; corners with four equivalent N(1)Fe6 octahedra; and faces with eight equivalent Ge(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe6Ge2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.765
_cell_length_b   3.765
_cell_length_c   7.131
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   101.072
_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  0.000  0.500  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.267  1.0
  Fe  Fe5  1  0.000  0.000  0.733  1.0
  Ge  Ge6  1  0.500  0.500  0.256  1.0
  Ge  Ge7  1  0.500  0.500  0.744  1.0
  N  N8  1  0.000  0.000  0.000  1.0
[/CIF]
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