The structure described by Nb2BS is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded to three equivalent B(1) and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing NbB3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. B(1) is bonded to six equivalent Nb(1) atoms to form BNb6 octahedra that share corners with six equivalent S(1)Nb6 pentagonal pyramids, edges with six equivalent B(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. S(1) is bonded to six equivalent Nb(1) atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent B(1)Nb6 octahedra, edges with six equivalent B(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF card [CIF]
data_Nb2BS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.373
_cell_length_b   3.373
_cell_length_c   11.698
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   115.258
_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  0.333  0.667  0.100  1.0
  Nb  Nb1  1  0.667  0.333  0.600  1.0
  Nb  Nb2  1  0.667  0.333  0.900  1.0
  Nb  Nb3  1  0.333  0.667  0.400  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.333  0.667  0.750  1.0
  S  S7  1  0.667  0.333  0.250  1.0
[/CIF]
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The structure described by Nb2BS is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded to three equivalent B(1) and three equivalent S(1) atoms to form a mixture of face, corner, and edge-sharing NbB3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. B(1) is bonded to six equivalent Nb(1) atoms to form BNb6 octahedra that share corners with six equivalent S(1)Nb6 pentagonal pyramids, edges with six equivalent B(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. S(1) is bonded to six equivalent Nb(1) atoms to form distorted SNb6 pentagonal pyramids that share corners with six equivalent B(1)Nb6 octahedra, edges with six equivalent B(1)Nb6 octahedra, and edges with six equivalent S(1)Nb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. is represented by the CIF card [CIF]
data_Nb2BS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.373
_cell_length_b   3.373
_cell_length_c   11.698
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   115.258
_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  0.333  0.667  0.100  1.0
  Nb  Nb1  1  0.667  0.333  0.600  1.0
  Nb  Nb2  1  0.667  0.333  0.900  1.0
  Nb  Nb3  1  0.333  0.667  0.400  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.333  0.667  0.750  1.0
  S  S7  1  0.667  0.333  0.250  1.0
[/CIF]
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