The compound described by Nb5BGe3 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 6-coordinate geometry to six equivalent Ge(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Ge(1) atoms. B(1) is bonded to six equivalent Nb(2) atoms to form face-sharing BNb6 octahedra. Ge(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_Nb5Ge3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   7.758
_cell_length_c   7.759
_cell_angle_alpha   119.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.339
_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  0.500  0.333  0.667  1.0
  Nb  Nb1  1  0.500  0.667  0.333  1.0
  Nb  Nb2  1  1.000  0.667  0.333  1.0
  Nb  Nb3  1  1.000  0.333  0.667  1.0
  Nb  Nb4  1  0.750  0.244  0.000  1.0
  Nb  Nb5  1  0.750  0.756  0.756  1.0
  Nb  Nb6  1  0.750  1.000  0.244  1.0
  Nb  Nb7  1  0.250  0.756  0.000  1.0
  Nb  Nb8  1  0.250  0.244  0.244  1.0
  Nb  Nb9  1  0.250  0.000  0.756  1.0
  Ge  Ge10  1  0.750  0.599  0.000  1.0
  Ge  Ge11  1  0.750  0.400  0.400  1.0
  Ge  Ge12  1  0.750  1.000  0.600  1.0
  Ge  Ge13  1  0.250  0.401  0.000  1.0
  Ge  Ge14  1  0.250  0.600  0.600  1.0
  Ge  Ge15  1  0.250  0.000  0.400  1.0
  B  B16  1  0.500  0.000  0.000  1.0
  B  B17  1  0.000  1.000  0.000  1.0
[/CIF]
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The compound described by Nb5BGe3 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 6-coordinate geometry to six equivalent Ge(1) atoms. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Ge(1) atoms. B(1) is bonded to six equivalent Nb(2) atoms to form face-sharing BNb6 octahedra. Ge(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_Nb5Ge3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.359
_cell_length_b   7.758
_cell_length_c   7.759
_cell_angle_alpha   119.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.339
_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  0.500  0.333  0.667  1.0
  Nb  Nb1  1  0.500  0.667  0.333  1.0
  Nb  Nb2  1  1.000  0.667  0.333  1.0
  Nb  Nb3  1  1.000  0.333  0.667  1.0
  Nb  Nb4  1  0.750  0.244  0.000  1.0
  Nb  Nb5  1  0.750  0.756  0.756  1.0
  Nb  Nb6  1  0.750  1.000  0.244  1.0
  Nb  Nb7  1  0.250  0.756  0.000  1.0
  Nb  Nb8  1  0.250  0.244  0.244  1.0
  Nb  Nb9  1  0.250  0.000  0.756  1.0
  Ge  Ge10  1  0.750  0.599  0.000  1.0
  Ge  Ge11  1  0.750  0.400  0.400  1.0
  Ge  Ge12  1  0.750  1.000  0.600  1.0
  Ge  Ge13  1  0.250  0.401  0.000  1.0
  Ge  Ge14  1  0.250  0.600  0.600  1.0
  Ge  Ge15  1  0.250  0.000  0.400  1.0
  B  B16  1  0.500  0.000  0.000  1.0
  B  B17  1  0.000  1.000  0.000  1.0
[/CIF]
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