The material structure described by FeAlN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Fe(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Fe(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form corner-sharing NAl2Fe2 tetrahedra. In the second N site, N(2) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form corner-sharing NAl2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_AlFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.346
_cell_length_b   6.238
_cell_length_c   4.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.102
_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
  Al  Al0  1  0.588  0.377  0.003  1.0
  Al  Al1  1  0.412  0.623  0.503  1.0
  Al  Al2  1  0.912  0.877  0.503  1.0
  Al  Al3  1  0.088  0.123  0.003  1.0
  Fe  Fe4  1  0.574  0.874  1.000  1.0
  Fe  Fe5  1  0.426  0.126  0.500  1.0
  Fe  Fe6  1  0.926  0.374  0.500  1.0
  Fe  Fe7  1  0.074  0.626  1.000  1.0
  N  N8  1  0.590  0.376  0.391  1.0
  N  N9  1  0.410  0.624  0.891  1.0
  N  N10  1  0.910  0.876  0.891  1.0
  N  N11  1  0.090  0.124  0.391  1.0
  N  N12  1  0.580  0.871  0.377  1.0
  N  N13  1  0.420  0.129  0.877  1.0
  N  N14  1  0.920  0.371  0.877  1.0
  N  N15  1  0.080  0.629  0.377  1.0
[/CIF]
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The material structure described by FeAlN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Fe(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Fe(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Fe(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form corner-sharing NAl2Fe2 tetrahedra. In the second N site, N(2) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form corner-sharing NAl2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_AlFeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.346
_cell_length_b   6.238
_cell_length_c   4.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.102
_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
  Al  Al0  1  0.588  0.377  0.003  1.0
  Al  Al1  1  0.412  0.623  0.503  1.0
  Al  Al2  1  0.912  0.877  0.503  1.0
  Al  Al3  1  0.088  0.123  0.003  1.0
  Fe  Fe4  1  0.574  0.874  1.000  1.0
  Fe  Fe5  1  0.426  0.126  0.500  1.0
  Fe  Fe6  1  0.926  0.374  0.500  1.0
  Fe  Fe7  1  0.074  0.626  1.000  1.0
  N  N8  1  0.590  0.376  0.391  1.0
  N  N9  1  0.410  0.624  0.891  1.0
  N  N10  1  0.910  0.876  0.891  1.0
  N  N11  1  0.090  0.124  0.391  1.0
  N  N12  1  0.580  0.871  0.377  1.0
  N  N13  1  0.420  0.129  0.877  1.0
  N  N14  1  0.920  0.371  0.877  1.0
  N  N15  1  0.080  0.629  0.377  1.0
[/CIF]
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