The crystal structure described by Ta3Fe8Si 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 Si(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 Si(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 Si(1) atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with six equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with six equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with two equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with nine equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Ta5Fe6Si 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)Ta4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with six equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with nine equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Ta5Fe6Si 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 Si(1) atoms to form FeTa4Fe6Si2 cuboctahedra that share corners with two equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, corners with ten equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with two equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, edges with four equivalent Fe(4)Ta5Fe6Si cuboctahedra, faces with three equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(4)Ta5Fe6Si cuboctahedra, and faces with eight equivalent Fe(3)Ta4Fe6Si2 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 Si(1) atom to form FeTa5Fe6Si cuboctahedra that share corners with two equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(4)Ta5Fe6Si cuboctahedra, corners with ten equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, edges with two equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with four equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, faces with three equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, and faces with eight equivalent Fe(4)Ta5Fe6Si cuboctahedra. Si(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 CIF card [CIF]
data_Ta3Fe8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   4.762
_cell_length_c   7.770
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.601
_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  0.000  0.000  0.442  1.0
  Ta  Ta1  1  0.000  0.000  0.066  1.0
  Ta  Ta2  1  0.667  0.333  0.917  1.0
  Fe  Fe3  1  0.333  0.667  0.502  1.0
  Fe  Fe4  1  0.333  0.667  0.008  1.0
  Fe  Fe5  1  0.165  0.835  0.749  1.0
  Fe  Fe6  1  0.671  0.835  0.749  1.0
  Fe  Fe7  1  0.165  0.329  0.749  1.0
  Fe  Fe8  1  0.503  0.497  0.253  1.0
  Fe  Fe9  1  0.993  0.497  0.253  1.0
  Fe  Fe10  1  0.503  0.007  0.253  1.0
  Si  Si11  1  0.667  0.333  0.557  1.0
[/CIF]
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The crystal structure described by Ta3Fe8Si 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 Si(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 Si(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 Si(1) atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with six equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with six equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with two equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with nine equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Ta5Fe6Si 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)Ta4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with six equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with two equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with nine equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Ta5Fe6Si 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 Si(1) atoms to form FeTa4Fe6Si2 cuboctahedra that share corners with two equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, corners with ten equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with two equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, edges with four equivalent Fe(4)Ta5Fe6Si cuboctahedra, faces with three equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(4)Ta5Fe6Si cuboctahedra, and faces with eight equivalent Fe(3)Ta4Fe6Si2 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 Si(1) atom to form FeTa5Fe6Si cuboctahedra that share corners with two equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Ta6Fe6 cuboctahedra, corners with four equivalent Fe(4)Ta5Fe6Si cuboctahedra, corners with ten equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, edges with two equivalent Fe(4)Ta5Fe6Si cuboctahedra, edges with four equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, faces with three equivalent Fe(1)Ta3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Ta6Fe6 cuboctahedra, faces with four equivalent Fe(3)Ta4Fe6Si2 cuboctahedra, and faces with eight equivalent Fe(4)Ta5Fe6Si cuboctahedra. Si(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 CIF card [CIF]
data_Ta3Fe8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   4.762
_cell_length_c   7.770
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   152.601
_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  0.000  0.000  0.442  1.0
  Ta  Ta1  1  0.000  0.000  0.066  1.0
  Ta  Ta2  1  0.667  0.333  0.917  1.0
  Fe  Fe3  1  0.333  0.667  0.502  1.0
  Fe  Fe4  1  0.333  0.667  0.008  1.0
  Fe  Fe5  1  0.165  0.835  0.749  1.0
  Fe  Fe6  1  0.671  0.835  0.749  1.0
  Fe  Fe7  1  0.165  0.329  0.749  1.0
  Fe  Fe8  1  0.503  0.497  0.253  1.0
  Fe  Fe9  1  0.993  0.497  0.253  1.0
  Fe  Fe10  1  0.503  0.007  0.253  1.0
  Si  Si11  1  0.667  0.333  0.557  1.0
[/CIF]
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