The structure described by Nb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1) and six equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent Nb(2) atoms to form face-sharing BNb6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.653
_cell_length_b   7.653
_cell_length_c   5.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   268.679
_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  0.667  0.333  0.500  1.0
  Nb  Nb1  1  0.333  0.667  0.500  1.0
  Nb  Nb2  1  0.333  0.667  0.000  1.0
  Nb  Nb3  1  0.667  0.333  0.000  1.0
  Nb  Nb4  1  0.753  0.753  0.250  1.0
  Nb  Nb5  1  0.247  0.000  0.250  1.0
  Nb  Nb6  1  0.000  0.247  0.250  1.0
  Nb  Nb7  1  0.247  0.247  0.750  1.0
  Nb  Nb8  1  0.753  0.000  0.750  1.0
  Nb  Nb9  1  0.000  0.753  0.750  1.0
  Si  Si10  1  0.402  0.402  0.250  1.0
  Si  Si11  1  0.598  0.000  0.250  1.0
  Si  Si12  1  0.000  0.598  0.250  1.0
  Si  Si13  1  0.598  0.598  0.750  1.0
  Si  Si14  1  0.402  0.000  0.750  1.0
  Si  Si15  1  0.000  0.402  0.750  1.0
  B  B16  1  0.000  0.000  0.500  1.0
  B  B17  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Nb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1) and six equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent Nb(2) atoms to form face-sharing BNb6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1) and five equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.653
_cell_length_b   7.653
_cell_length_c   5.297
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   268.679
_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  0.667  0.333  0.500  1.0
  Nb  Nb1  1  0.333  0.667  0.500  1.0
  Nb  Nb2  1  0.333  0.667  0.000  1.0
  Nb  Nb3  1  0.667  0.333  0.000  1.0
  Nb  Nb4  1  0.753  0.753  0.250  1.0
  Nb  Nb5  1  0.247  0.000  0.250  1.0
  Nb  Nb6  1  0.000  0.247  0.250  1.0
  Nb  Nb7  1  0.247  0.247  0.750  1.0
  Nb  Nb8  1  0.753  0.000  0.750  1.0
  Nb  Nb9  1  0.000  0.753  0.750  1.0
  Si  Si10  1  0.402  0.402  0.250  1.0
  Si  Si11  1  0.598  0.000  0.250  1.0
  Si  Si12  1  0.000  0.598  0.250  1.0
  Si  Si13  1  0.598  0.598  0.750  1.0
  Si  Si14  1  0.402  0.000  0.750  1.0
  Si  Si15  1  0.000  0.402  0.750  1.0
  B  B16  1  0.000  0.000  0.500  1.0
  B  B17  1  0.000  0.000  0.000  1.0
[/CIF]
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