The material described by Nb3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(4), and three equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(4) atoms. In the third Nb site, Nb(3) is bonded in a 16-coordinate geometry to three equivalent Nb(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 Nb(1), three equivalent Fe(3), three equivalent Fe(4), and three equivalent Si(1) atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with six equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with six equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with two equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with nine equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Nb5Fe6Si cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Nb(2), three equivalent Nb(3), three equivalent Fe(3), and three equivalent Fe(4) atoms to form FeNb6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with six equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with nine equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Nb5Fe6Si cuboctahedra. In the third Fe site, Fe(3) is bonded to one Nb(1), one Nb(2), two equivalent Nb(3), one Fe(1), one Fe(2), four equivalent Fe(3), and two equivalent Si(1) atoms to form FeNb4Fe6Si2 cuboctahedra that share corners with two equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with four equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, corners with ten equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with two equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, edges with four equivalent Fe(4)Nb5Fe6Si cuboctahedra, faces with three equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with four equivalent Fe(4)Nb5Fe6Si cuboctahedra, and faces with eight equivalent Fe(3)Nb4Fe6Si2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one Fe(1), one Fe(2), four equivalent Fe(4), and one Si(1) atom to form FeNb5Fe6Si cuboctahedra that share corners with two equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with four equivalent Fe(4)Nb5Fe6Si cuboctahedra, corners with ten equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, edges with two equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with four equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, faces with three equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with four equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, and faces with eight equivalent Fe(4)Nb5Fe6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Nb(1), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_Nb3Fe8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.784
_cell_length_b   4.784
_cell_length_c   7.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   154.060
_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
  Nb  Nb0  1  0.333  0.667  0.445  1.0
  Nb  Nb1  1  0.333  0.667  0.068  1.0
  Nb  Nb2  1  0.667  0.333  0.916  1.0
  Fe  Fe3  1  0.000  1.000  0.502  1.0
  Fe  Fe4  1  1.000  0.000  0.009  1.0
  Fe  Fe5  1  0.168  0.337  0.750  1.0
  Fe  Fe6  1  0.168  0.832  0.750  1.0
  Fe  Fe7  1  0.663  0.832  0.750  1.0
  Fe  Fe8  1  0.830  0.661  0.253  1.0
  Fe  Fe9  1  0.830  0.170  0.253  1.0
  Fe  Fe10  1  0.339  0.170  0.253  1.0
  Si  Si11  1  0.667  0.333  0.552  1.0
[/CIF]
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The material described by Nb3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(4), and three equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(4) atoms. In the third Nb site, Nb(3) is bonded in a 16-coordinate geometry to three equivalent Nb(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 Nb(1), three equivalent Fe(3), three equivalent Fe(4), and three equivalent Si(1) atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with six equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with six equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with two equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with nine equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Nb5Fe6Si cuboctahedra. In the second Fe site, Fe(2) is bonded to three equivalent Nb(2), three equivalent Nb(3), three equivalent Fe(3), and three equivalent Fe(4) atoms to form FeNb6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, corners with six equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with six equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with two equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with nine equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(4)Nb5Fe6Si cuboctahedra. In the third Fe site, Fe(3) is bonded to one Nb(1), one Nb(2), two equivalent Nb(3), one Fe(1), one Fe(2), four equivalent Fe(3), and two equivalent Si(1) atoms to form FeNb4Fe6Si2 cuboctahedra that share corners with two equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with four equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, corners with ten equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with two equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, edges with four equivalent Fe(4)Nb5Fe6Si cuboctahedra, faces with three equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with four equivalent Fe(4)Nb5Fe6Si cuboctahedra, and faces with eight equivalent Fe(3)Nb4Fe6Si2 cuboctahedra. In the fourth Fe site, Fe(4) is bonded to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one Fe(1), one Fe(2), four equivalent Fe(4), and one Si(1) atom to form FeNb5Fe6Si cuboctahedra that share corners with two equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, corners with two equivalent Fe(2)Nb6Fe6 cuboctahedra, corners with four equivalent Fe(4)Nb5Fe6Si cuboctahedra, corners with ten equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, edges with two equivalent Fe(4)Nb5Fe6Si cuboctahedra, edges with four equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, faces with three equivalent Fe(1)Nb3Fe6Si3 cuboctahedra, faces with three equivalent Fe(2)Nb6Fe6 cuboctahedra, faces with four equivalent Fe(3)Nb4Fe6Si2 cuboctahedra, and faces with eight equivalent Fe(4)Nb5Fe6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Nb(3), three equivalent Nb(1), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(3) atoms. is represented by the CIF card [CIF]
data_Nb3Fe8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.784
_cell_length_b   4.784
_cell_length_c   7.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   154.060
_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
  Nb  Nb0  1  0.333  0.667  0.445  1.0
  Nb  Nb1  1  0.333  0.667  0.068  1.0
  Nb  Nb2  1  0.667  0.333  0.916  1.0
  Fe  Fe3  1  0.000  1.000  0.502  1.0
  Fe  Fe4  1  1.000  0.000  0.009  1.0
  Fe  Fe5  1  0.168  0.337  0.750  1.0
  Fe  Fe6  1  0.168  0.832  0.750  1.0
  Fe  Fe7  1  0.663  0.832  0.750  1.0
  Fe  Fe8  1  0.830  0.661  0.253  1.0
  Fe  Fe9  1  0.830  0.170  0.253  1.0
  Fe  Fe10  1  0.339  0.170  0.253  1.0
  Si  Si11  1  0.667  0.333  0.552  1.0
[/CIF]
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