The material described by Fe7GaN2 crystallizes in the cubic Fm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded to twelve equivalent Fe(1) atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent Fe(2)Fe12 cuboctahedra, faces with six equivalent Ga(1)Fe12 cuboctahedra, and faces with eight equivalent N(1)Fe6 octahedra. In the second Fe site, Fe(1) is bonded in a linear geometry to two equivalent Fe(2), two equivalent Ga(1), and two equivalent N(1) atoms. Ga(1) is bonded to twelve equivalent Fe(1) atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent Ga(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Fe12 cuboctahedra, and faces with eight equivalent N(1)Fe6 octahedra. N(1) is bonded to six equivalent Fe(1) atoms to form NFe6 octahedra that share corners with six equivalent N(1)Fe6 octahedra, faces with four equivalent Fe(2)Fe12 cuboctahedra, and faces with four equivalent Ga(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_GaFe7N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.230
_cell_length_c   5.230
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   101.160
_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
  Ga  Ga0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  N  N8  1  0.250  0.250  0.250  1.0
  N  N9  1  0.750  0.750  0.750  1.0
[/CIF]
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The material described by Fe7GaN2 crystallizes in the cubic Fm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded to twelve equivalent Fe(1) atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent Fe(2)Fe12 cuboctahedra, faces with six equivalent Ga(1)Fe12 cuboctahedra, and faces with eight equivalent N(1)Fe6 octahedra. In the second Fe site, Fe(1) is bonded in a linear geometry to two equivalent Fe(2), two equivalent Ga(1), and two equivalent N(1) atoms. Ga(1) is bonded to twelve equivalent Fe(1) atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent Ga(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Fe12 cuboctahedra, and faces with eight equivalent N(1)Fe6 octahedra. N(1) is bonded to six equivalent Fe(1) atoms to form NFe6 octahedra that share corners with six equivalent N(1)Fe6 octahedra, faces with four equivalent Fe(2)Fe12 cuboctahedra, and faces with four equivalent Ga(1)Fe12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_GaFe7N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.230
_cell_length_c   5.230
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   101.160
_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
  Ga  Ga0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  N  N8  1  0.250  0.250  0.250  1.0
  N  N9  1  0.750  0.750  0.750  1.0
[/CIF]
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