The material described by Nb10(BSi)3 crystallizes in the orthorhombic Fmm2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one B(1), one B(2), one Si(1), and two equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded to one B(2), two equivalent B(1), and two equivalent Si(2) atoms to form distorted NbSi2B3 trigonal bipyramids that share corners with two equivalent Nb(2)Si2B3 trigonal bipyramids, corners with two equivalent Nb(3)Si3B2 trigonal bipyramids, edges with three equivalent Nb(3)Si3B2 trigonal bipyramids, and  a faceface with one Nb(2)Si2B3 trigonal bipyramid. In the third Nb site, Nb(3) is bonded to two equivalent B(1), one Si(1), and two equivalent Si(2) atoms to form distorted NbSi3B2 trigonal bipyramids that share corners with two equivalent Nb(2)Si2B3 trigonal bipyramids, corners with two equivalent Nb(3)Si3B2 trigonal bipyramids, edges with three equivalent Nb(2)Si2B3 trigonal bipyramids, and  a faceface with one Nb(3)Si3B2 trigonal bipyramid. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to one B(2), two equivalent B(1), one Si(1), and two equivalent Si(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and one B(1) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(2), two equivalent Nb(4), four equivalent Nb(1), and one Si(1) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), two equivalent Nb(4), four equivalent Nb(1), and one B(2) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb10(SiB)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.411
_cell_length_b   7.392
_cell_length_c   6.364
_cell_angle_alpha   64.697
_cell_angle_beta   64.378
_cell_angle_gamma   50.925
_symmetry_Int_Tables_number   1
_cell_volume   238.002
_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  0.527  0.190  0.464  1.0
  Nb  Nb1  1  0.181  0.536  0.810  1.0
  Nb  Nb2  1  0.030  0.693  0.307  1.0
  Nb  Nb3  1  0.700  0.017  0.983  1.0
  Nb  Nb4  1  0.464  0.819  0.527  1.0
  Nb  Nb5  1  0.810  0.473  0.181  1.0
  Nb  Nb6  1  0.983  0.300  0.700  1.0
  Nb  Nb7  1  0.307  0.970  0.030  1.0
  Nb  Nb8  1  0.499  0.501  0.006  1.0
  Nb  Nb9  1  0.006  0.994  0.499  1.0
  Si  Si10  1  0.620  0.380  0.620  1.0
  Si  Si11  1  0.247  0.253  0.247  1.0
  Si  Si12  1  0.747  0.753  0.747  1.0
  B  B13  1  0.887  0.113  0.117  1.0
  B  B14  1  0.117  0.883  0.887  1.0
  B  B15  1  0.378  0.622  0.378  1.0
[/CIF]
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The material described by Nb10(BSi)3 crystallizes in the orthorhombic Fmm2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one B(1), one B(2), one Si(1), and two equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded to one B(2), two equivalent B(1), and two equivalent Si(2) atoms to form distorted NbSi2B3 trigonal bipyramids that share corners with two equivalent Nb(2)Si2B3 trigonal bipyramids, corners with two equivalent Nb(3)Si3B2 trigonal bipyramids, edges with three equivalent Nb(3)Si3B2 trigonal bipyramids, and  a faceface with one Nb(2)Si2B3 trigonal bipyramid. In the third Nb site, Nb(3) is bonded to two equivalent B(1), one Si(1), and two equivalent Si(2) atoms to form distorted NbSi3B2 trigonal bipyramids that share corners with two equivalent Nb(2)Si2B3 trigonal bipyramids, corners with two equivalent Nb(3)Si3B2 trigonal bipyramids, edges with three equivalent Nb(2)Si2B3 trigonal bipyramids, and  a faceface with one Nb(3)Si3B2 trigonal bipyramid. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to one B(2), two equivalent B(1), one Si(1), and two equivalent Si(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and one B(1) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(2), two equivalent Nb(4), four equivalent Nb(1), and one Si(1) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Nb(3), two equivalent Nb(4), four equivalent Nb(1), and one B(2) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb10(SiB)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.411
_cell_length_b   7.392
_cell_length_c   6.364
_cell_angle_alpha   64.697
_cell_angle_beta   64.378
_cell_angle_gamma   50.925
_symmetry_Int_Tables_number   1
_cell_volume   238.002
_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  0.527  0.190  0.464  1.0
  Nb  Nb1  1  0.181  0.536  0.810  1.0
  Nb  Nb2  1  0.030  0.693  0.307  1.0
  Nb  Nb3  1  0.700  0.017  0.983  1.0
  Nb  Nb4  1  0.464  0.819  0.527  1.0
  Nb  Nb5  1  0.810  0.473  0.181  1.0
  Nb  Nb6  1  0.983  0.300  0.700  1.0
  Nb  Nb7  1  0.307  0.970  0.030  1.0
  Nb  Nb8  1  0.499  0.501  0.006  1.0
  Nb  Nb9  1  0.006  0.994  0.499  1.0
  Si  Si10  1  0.620  0.380  0.620  1.0
  Si  Si11  1  0.247  0.253  0.247  1.0
  Si  Si12  1  0.747  0.753  0.747  1.0
  B  B13  1  0.887  0.113  0.117  1.0
  B  B14  1  0.117  0.883  0.887  1.0
  B  B15  1  0.378  0.622  0.378  1.0
[/CIF]
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