The material described by Nb3RhSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Rh(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Rh(1) is bonded to six equivalent Se(1) atoms to form RhSe6 octahedra that share corners with six equivalent Nb(1)Se6 pentagonal pyramids. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Rh(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3RhSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.056
_cell_length_b   6.056
_cell_length_c   12.622
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   400.948
_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  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.333  0.667  0.999  1.0
  Nb  Nb3  1  0.667  0.333  0.001  1.0
  Nb  Nb4  1  0.667  0.333  0.499  1.0
  Nb  Nb5  1  0.333  0.667  0.501  1.0
  Rh  Rh6  1  0.333  0.667  0.250  1.0
  Rh  Rh7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.333  0.328  0.368  1.0
  Se  Se9  1  0.672  0.005  0.368  1.0
  Se  Se10  1  0.995  0.667  0.368  1.0
  Se  Se11  1  0.328  0.333  0.632  1.0
  Se  Se12  1  0.005  0.672  0.632  1.0
  Se  Se13  1  0.667  0.995  0.632  1.0
  Se  Se14  1  0.667  0.672  0.868  1.0
  Se  Se15  1  0.328  0.995  0.868  1.0
  Se  Se16  1  0.005  0.333  0.868  1.0
  Se  Se17  1  0.672  0.667  0.132  1.0
  Se  Se18  1  0.995  0.328  0.132  1.0
  Se  Se19  1  0.333  0.005  0.132  1.0
[/CIF]
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The material described by Nb3RhSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Rh(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to six equivalent Se(1) atoms. Rh(1) is bonded to six equivalent Se(1) atoms to form RhSe6 octahedra that share corners with six equivalent Nb(1)Se6 pentagonal pyramids. Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Rh(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3RhSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.056
_cell_length_b   6.056
_cell_length_c   12.622
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   400.948
_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  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Nb  Nb2  1  0.333  0.667  0.999  1.0
  Nb  Nb3  1  0.667  0.333  0.001  1.0
  Nb  Nb4  1  0.667  0.333  0.499  1.0
  Nb  Nb5  1  0.333  0.667  0.501  1.0
  Rh  Rh6  1  0.333  0.667  0.250  1.0
  Rh  Rh7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.333  0.328  0.368  1.0
  Se  Se9  1  0.672  0.005  0.368  1.0
  Se  Se10  1  0.995  0.667  0.368  1.0
  Se  Se11  1  0.328  0.333  0.632  1.0
  Se  Se12  1  0.005  0.672  0.632  1.0
  Se  Se13  1  0.667  0.995  0.632  1.0
  Se  Se14  1  0.667  0.672  0.868  1.0
  Se  Se15  1  0.328  0.995  0.868  1.0
  Se  Se16  1  0.005  0.333  0.868  1.0
  Se  Se17  1  0.672  0.667  0.132  1.0
  Se  Se18  1  0.995  0.328  0.132  1.0
  Se  Se19  1  0.333  0.005  0.132  1.0
[/CIF]
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