The material described by Nb4FeSi is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. Nb(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Si(1) atoms. Fe(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Fe(1) atoms. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb4FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   6.195
_cell_length_c   5.096
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.572
_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
  Nb  Nb0  1  0.153  0.332  0.000  1.0
  Nb  Nb1  1  0.332  0.847  0.000  1.0
  Nb  Nb2  1  0.847  0.668  0.000  1.0
  Nb  Nb3  1  0.668  0.847  0.500  1.0
  Nb  Nb4  1  0.153  0.668  0.500  1.0
  Nb  Nb5  1  0.847  0.332  0.500  1.0
  Nb  Nb6  1  0.668  0.153  0.000  1.0
  Nb  Nb7  1  0.332  0.153  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.750  1.0
  Fe  Fe9  1  0.000  0.000  0.250  1.0
  Si  Si10  1  0.500  0.500  0.750  1.0
  Si  Si11  1  0.500  0.500  0.250  1.0
[/CIF]
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The material described by Nb4FeSi is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. Nb(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Si(1) atoms. Fe(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Fe(1) atoms. Si(1) is bonded in a 10-coordinate geometry to eight equivalent Nb(1) and two equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb4FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.195
_cell_length_b   6.195
_cell_length_c   5.096
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.572
_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
  Nb  Nb0  1  0.153  0.332  0.000  1.0
  Nb  Nb1  1  0.332  0.847  0.000  1.0
  Nb  Nb2  1  0.847  0.668  0.000  1.0
  Nb  Nb3  1  0.668  0.847  0.500  1.0
  Nb  Nb4  1  0.153  0.668  0.500  1.0
  Nb  Nb5  1  0.847  0.332  0.500  1.0
  Nb  Nb6  1  0.668  0.153  0.000  1.0
  Nb  Nb7  1  0.332  0.153  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.750  1.0
  Fe  Fe9  1  0.000  0.000  0.250  1.0
  Si  Si10  1  0.500  0.500  0.750  1.0
  Si  Si11  1  0.500  0.500  0.250  1.0
[/CIF]
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