The structure described by FeAlNb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Fe(1); two equivalent Fe(3); four equivalent Fe(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nb(2); four Nb(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted FeNb6Al6 cuboctahedra that share corners with two equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Nb6Al6 cuboctahedra, corners with eight equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Nb6Al6 cuboctahedra, edges with four equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, and faces with four equivalent Fe(2)Nb6Al2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Nb(1,1); four equivalent Nb(2); two equivalent Fe(2); two equivalent Fe(3); and two equivalent Al(1) atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Nb6Al6 cuboctahedra, edges with two equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, faces with two equivalent Fe(1)Nb6Al6 cuboctahedra, faces with four equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, and faces with four equivalent Fe(3)Nb6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Nb(1,1); four equivalent Nb(2); four equivalent Fe(2); and two equivalent Al(1) atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Nb6Al6 cuboctahedra, corners with four equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, edges with two equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Nb6Al6 cuboctahedra, and faces with eight equivalent Fe(2)Nb6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three Nb(1,1); three equivalent Nb(2); one Fe(1); one Fe(3); two equivalent Fe(2); and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2); four Nb(1,1,1); two equivalent Fe(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.937
_cell_length_c   8.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.787
_symmetry_Int_Tables_number   1
_cell_volume   173.433
_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
  Nb  Nb0  1  0.335  0.335  0.554  1.0
  Nb  Nb1  1  0.666  0.667  0.431  1.0
  Nb  Nb2  1  0.666  0.667  0.069  1.0
  Nb  Nb3  1  0.335  0.335  0.946  1.0
  Al  Al4  1  0.994  0.993  0.492  1.0
  Al  Al5  1  0.994  0.993  0.008  1.0
  Al  Al6  1  0.834  0.347  0.750  1.0
  Al  Al7  1  0.345  0.833  0.750  1.0
  Fe  Fe8  1  0.835  0.836  0.750  1.0
  Fe  Fe9  1  0.172  0.653  0.250  1.0
  Fe  Fe10  1  0.652  0.172  0.250  1.0
  Fe  Fe11  1  0.171  0.170  0.250  1.0
[/CIF]
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The structure described by FeAlNb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Fe(1); two equivalent Fe(3); four equivalent Fe(2); two equivalent Al(2); and three equivalent Al(1) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one Fe(3), two equivalent Fe(1), two equivalent Fe(2), three equivalent Al(1), and four equivalent Al(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Nb(2); four Nb(1,1); two equivalent Al(1); and four equivalent Al(2) atoms to form distorted FeNb6Al6 cuboctahedra that share corners with two equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Nb6Al6 cuboctahedra, corners with eight equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, edges with two equivalent Fe(1)Nb6Al6 cuboctahedra, edges with four equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, and faces with four equivalent Fe(2)Nb6Al2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Nb(1,1); four equivalent Nb(2); two equivalent Fe(2); two equivalent Fe(3); and two equivalent Al(1) atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with four equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, corners with four equivalent Fe(1)Nb6Al6 cuboctahedra, edges with two equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, faces with two equivalent Fe(1)Nb6Al6 cuboctahedra, faces with four equivalent Fe(2)Nb6Al2Fe4 cuboctahedra, and faces with four equivalent Fe(3)Nb6Al2Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two Nb(1,1); four equivalent Nb(2); four equivalent Fe(2); and two equivalent Al(1) atoms to form distorted FeNb6Al2Fe4 cuboctahedra that share corners with two equivalent Fe(1)Nb6Al6 cuboctahedra, corners with four equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, edges with two equivalent Fe(3)Nb6Al2Fe4 cuboctahedra, edges with four equivalent Fe(1)Nb6Al6 cuboctahedra, and faces with eight equivalent Fe(2)Nb6Al2Fe4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to three Nb(1,1); three equivalent Nb(2); one Fe(1); one Fe(3); two equivalent Fe(2); and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Nb(2); four Nb(1,1,1); two equivalent Fe(1); two equivalent Al(1); and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbAlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.937
_cell_length_c   8.160
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.787
_symmetry_Int_Tables_number   1
_cell_volume   173.433
_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
  Nb  Nb0  1  0.335  0.335  0.554  1.0
  Nb  Nb1  1  0.666  0.667  0.431  1.0
  Nb  Nb2  1  0.666  0.667  0.069  1.0
  Nb  Nb3  1  0.335  0.335  0.946  1.0
  Al  Al4  1  0.994  0.993  0.492  1.0
  Al  Al5  1  0.994  0.993  0.008  1.0
  Al  Al6  1  0.834  0.347  0.750  1.0
  Al  Al7  1  0.345  0.833  0.750  1.0
  Fe  Fe8  1  0.835  0.836  0.750  1.0
  Fe  Fe9  1  0.172  0.653  0.250  1.0
  Fe  Fe10  1  0.652  0.172  0.250  1.0
  Fe  Fe11  1  0.171  0.170  0.250  1.0
[/CIF]
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