The structure described by FeAl2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_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 two equivalent Fe(1)N4 tetrahedra and corners with ten equivalent Al(1)N4 tetrahedra. Al(1) is bonded to one N(2) and three equivalent N(1) atoms to form AlN4 tetrahedra that share corners with five equivalent Fe(1)N4 tetrahedra and corners with seven equivalent Al(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1) and three equivalent Al(1) atoms to form NAl3Fe tetrahedra that share corners with five equivalent N(2)Al2Fe2 tetrahedra and corners with seven equivalent N(1)Al3Fe tetrahedra. In the second N site, N(2) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form NAl2Fe2 tetrahedra that share corners with two equivalent N(2)Al2Fe2 tetrahedra and corners with ten equivalent N(1)Al3Fe tetrahedra. is represented by the CIF card [CIF]
data_Al2FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.496
_cell_length_c   5.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.021
_symmetry_Int_Tables_number   1
_cell_volume   133.035
_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
  Al  Al0  1  0.336  0.332  0.492  1.0
  Al  Al1  1  0.664  0.997  0.492  1.0
  Al  Al2  1  0.664  0.668  0.992  1.0
  Al  Al3  1  0.336  0.003  0.992  1.0
  Fe  Fe4  1  0.000  0.669  0.487  1.0
  Fe  Fe5  1  0.000  0.331  0.987  1.0
  N  N6  1  0.346  0.334  0.867  1.0
  N  N7  1  0.654  0.988  0.867  1.0
  N  N8  1  0.654  0.666  0.367  1.0
  N  N9  1  0.346  0.012  0.367  1.0
  N  N10  1  0.000  0.681  0.883  1.0
  N  N11  1  0.000  0.319  0.383  1.0
[/CIF]
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The structure described by FeAl2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_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 two equivalent Fe(1)N4 tetrahedra and corners with ten equivalent Al(1)N4 tetrahedra. Al(1) is bonded to one N(2) and three equivalent N(1) atoms to form AlN4 tetrahedra that share corners with five equivalent Fe(1)N4 tetrahedra and corners with seven equivalent Al(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1) and three equivalent Al(1) atoms to form NAl3Fe tetrahedra that share corners with five equivalent N(2)Al2Fe2 tetrahedra and corners with seven equivalent N(1)Al3Fe tetrahedra. In the second N site, N(2) is bonded to two equivalent Fe(1) and two equivalent Al(1) atoms to form NAl2Fe2 tetrahedra that share corners with two equivalent N(2)Al2Fe2 tetrahedra and corners with ten equivalent N(1)Al3Fe tetrahedra. is represented by the CIF card [CIF]
data_Al2FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.496
_cell_length_c   5.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.021
_symmetry_Int_Tables_number   1
_cell_volume   133.035
_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
  Al  Al0  1  0.336  0.332  0.492  1.0
  Al  Al1  1  0.664  0.997  0.492  1.0
  Al  Al2  1  0.664  0.668  0.992  1.0
  Al  Al3  1  0.336  0.003  0.992  1.0
  Fe  Fe4  1  0.000  0.669  0.487  1.0
  Fe  Fe5  1  0.000  0.331  0.987  1.0
  N  N6  1  0.346  0.334  0.867  1.0
  N  N7  1  0.654  0.988  0.867  1.0
  N  N8  1  0.654  0.666  0.367  1.0
  N  N9  1  0.346  0.012  0.367  1.0
  N  N10  1  0.000  0.681  0.883  1.0
  N  N11  1  0.000  0.319  0.383  1.0
[/CIF]
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