The material described by Nb5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent B(1) and two equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded to three equivalent B(1) and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing NbSi2B3 trigonal bipyramids. B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), six equivalent Nb(2), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Nb(1) and eight equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Nb5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   7.332
_cell_angle_alpha   129.374
_cell_angle_beta   129.374
_cell_angle_gamma   74.409
_symmetry_Int_Tables_number   1
_cell_volume   229.607
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.807  0.307  0.839  1.0
  Nb  Nb3  1  0.193  0.693  0.161  1.0
  Nb  Nb4  1  0.468  0.968  0.161  1.0
  Nb  Nb5  1  0.307  0.468  0.500  1.0
  Nb  Nb6  1  0.032  0.193  0.500  1.0
  Nb  Nb7  1  0.532  0.032  0.839  1.0
  Nb  Nb8  1  0.693  0.532  0.500  1.0
  Nb  Nb9  1  0.968  0.807  0.500  1.0
  Si  Si10  1  0.250  0.250  0.000  1.0
  Si  Si11  1  0.750  0.750  0.000  1.0
  B  B12  1  0.112  0.612  0.724  1.0
  B  B13  1  0.888  0.388  0.276  1.0
  B  B14  1  0.612  0.888  0.500  1.0
  B  B15  1  0.388  0.112  0.500  1.0
[/CIF]
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The material described by Nb5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to four equivalent B(1) and two equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded to three equivalent B(1) and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing NbSi2B3 trigonal bipyramids. B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), six equivalent Nb(2), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Nb(1) and eight equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Nb5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   7.332
_cell_angle_alpha   129.374
_cell_angle_beta   129.374
_cell_angle_gamma   74.409
_symmetry_Int_Tables_number   1
_cell_volume   229.607
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.807  0.307  0.839  1.0
  Nb  Nb3  1  0.193  0.693  0.161  1.0
  Nb  Nb4  1  0.468  0.968  0.161  1.0
  Nb  Nb5  1  0.307  0.468  0.500  1.0
  Nb  Nb6  1  0.032  0.193  0.500  1.0
  Nb  Nb7  1  0.532  0.032  0.839  1.0
  Nb  Nb8  1  0.693  0.532  0.500  1.0
  Nb  Nb9  1  0.968  0.807  0.500  1.0
  Si  Si10  1  0.250  0.250  0.000  1.0
  Si  Si11  1  0.750  0.750  0.000  1.0
  B  B12  1  0.112  0.612  0.724  1.0
  B  B13  1  0.888  0.388  0.276  1.0
  B  B14  1  0.612  0.888  0.500  1.0
  B  B15  1  0.388  0.112  0.500  1.0
[/CIF]
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