The material structure described by Ta3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(2), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(4), and three equivalent Al(1) atoms. In the second Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(4) atoms. In the third Ta site, Ta(3) is bonded in a 16-coordinate geometry to three equivalent Ta(2), three equivalent Fe(2), three equivalent Fe(4), six equivalent Fe(3), and one Al(1) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Ta(1), three equivalent Fe(3), three equivalent Fe(4), and three equivalent Al(1) atoms to form FeTa3Al3Fe6 cuboctahedra that share corners with six equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, corners with six equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with six equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with two equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with nine equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, and faces with nine equivalent Fe(4)Ta5AlFe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Ta(2), three equivalent Ta(3), three equivalent Fe(3), and three equivalent Fe(4) atoms to form FeTa6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, corners with six equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with six equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with nine equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, and faces with nine equivalent Fe(4)Ta5AlFe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to one Ta(1), one Ta(2), two equivalent Ta(3), one Fe(1), one Fe(2), four equivalent Fe(3), and two equivalent Al(1) atoms to form FeTa4Al2Fe6 cuboctahedra that share corners with two equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, corners with ten equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with two equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, edges with four equivalent Fe(4)Ta5AlFe6 cuboctahedra, faces with three equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(4)Ta5AlFe6 cuboctahedra, and faces with eight equivalent Fe(3)Ta4Al2Fe6 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one Ta(3), two equivalent Ta(1), two equivalent Ta(2), one Fe(1), one Fe(2), four equivalent Fe(4), and one Al(1) atom to form FeTa5AlFe6 cuboctahedra that share corners with two equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(4)Ta5AlFe6 cuboctahedra, corners with ten equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, edges with two equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with four equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, faces with three equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, and faces with eight equivalent Fe(4)Ta5AlFe6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Ta(3), three equivalent Ta(1), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3AlFe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.730
_cell_length_b   4.730
_cell_length_c   7.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   151.829
_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
  Ta  Ta0  1  0.667  0.333  0.439  1.0
  Ta  Ta1  1  0.667  0.333  0.067  1.0
  Ta  Ta2  1  0.000  0.000  0.926  1.0
  Al  Al3  1  0.000  0.000  0.562  1.0
  Fe  Fe4  1  0.333  0.667  0.502  1.0
  Fe  Fe5  1  0.333  0.667  0.005  1.0
  Fe  Fe6  1  0.503  0.007  0.749  1.0
  Fe  Fe7  1  0.503  0.497  0.749  1.0
  Fe  Fe8  1  0.993  0.497  0.749  1.0
  Fe  Fe9  1  0.163  0.326  0.251  1.0
  Fe  Fe10  1  0.163  0.837  0.251  1.0
  Fe  Fe11  1  0.674  0.837  0.251  1.0
[/CIF]
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The material structure described by Ta3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 16-coordinate geometry to one Ta(2), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(4), and three equivalent Al(1) atoms. In the second Ta site, Ta(2) is bonded in a 16-coordinate geometry to one Ta(1), three equivalent Ta(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(4) atoms. In the third Ta site, Ta(3) is bonded in a 16-coordinate geometry to three equivalent Ta(2), three equivalent Fe(2), three equivalent Fe(4), six equivalent Fe(3), and one Al(1) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Ta(1), three equivalent Fe(3), three equivalent Fe(4), and three equivalent Al(1) atoms to form FeTa3Al3Fe6 cuboctahedra that share corners with six equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, corners with six equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with six equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with two equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with nine equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, and faces with nine equivalent Fe(4)Ta5AlFe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Ta(2), three equivalent Ta(3), three equivalent Fe(3), and three equivalent Fe(4) atoms to form FeTa6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, corners with six equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with six equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with nine equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, and faces with nine equivalent Fe(4)Ta5AlFe6 cuboctahedra. In the third Fe site, Fe(3) is bonded to one Ta(1), one Ta(2), two equivalent Ta(3), one Fe(1), one Fe(2), four equivalent Fe(3), and two equivalent Al(1) atoms to form FeTa4Al2Fe6 cuboctahedra that share corners with two equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, corners with ten equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with two equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, edges with four equivalent Fe(4)Ta5AlFe6 cuboctahedra, faces with three equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(4)Ta5AlFe6 cuboctahedra, and faces with eight equivalent Fe(3)Ta4Al2Fe6 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one Ta(3), two equivalent Ta(1), two equivalent Ta(2), one Fe(1), one Fe(2), four equivalent Fe(4), and one Al(1) atom to form FeTa5AlFe6 cuboctahedra that share corners with two equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(4)Ta5AlFe6 cuboctahedra, corners with ten equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, edges with two equivalent Fe(4)Ta5AlFe6 cuboctahedra, edges with four equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, faces with three equivalent Fe(1)Ta3Al3Fe6 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(3)Ta4Al2Fe6 cuboctahedra, and faces with eight equivalent Fe(4)Ta5AlFe6 cuboctahedra. Al(1) is bonded in a 16-coordinate geometry to one Ta(3), three equivalent Ta(1), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta3AlFe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.730
_cell_length_b   4.730
_cell_length_c   7.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   151.829
_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
  Ta  Ta0  1  0.667  0.333  0.439  1.0
  Ta  Ta1  1  0.667  0.333  0.067  1.0
  Ta  Ta2  1  0.000  0.000  0.926  1.0
  Al  Al3  1  0.000  0.000  0.562  1.0
  Fe  Fe4  1  0.333  0.667  0.502  1.0
  Fe  Fe5  1  0.333  0.667  0.005  1.0
  Fe  Fe6  1  0.503  0.007  0.749  1.0
  Fe  Fe7  1  0.503  0.497  0.749  1.0
  Fe  Fe8  1  0.993  0.497  0.749  1.0
  Fe  Fe9  1  0.163  0.326  0.251  1.0
  Fe  Fe10  1  0.163  0.837  0.251  1.0
  Fe  Fe11  1  0.674  0.837  0.251  1.0
[/CIF]
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