The structure described by Nb5SnSe8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Se(1), two equivalent Se(2), and three equivalent Se(4) atoms. In the third Nb site, Nb(3) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of distorted corner and edge-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Sn(1) is bonded in a 4-coordinate geometry to four equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), and two equivalent Nb(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to three equivalent Nb(3) and two equivalent Sn(1) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent Nb(3) and three equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5SnSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.508
_cell_length_b   9.508
_cell_length_c   9.413
_cell_angle_alpha   76.952
_cell_angle_beta   76.952
_cell_angle_gamma   20.962
_symmetry_Int_Tables_number   1
_cell_volume   296.312
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.360  0.360  0.998  1.0
  Nb  Nb2  1  0.640  0.640  0.002  1.0
  Nb  Nb3  1  0.287  0.287  0.370  1.0
  Nb  Nb4  1  0.713  0.713  0.630  1.0
  Sn  Sn5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.570  0.570  0.800  1.0
  Se  Se7  1  0.430  0.430  0.200  1.0
  Se  Se8  1  0.083  0.083  0.196  1.0
  Se  Se9  1  0.917  0.917  0.804  1.0
  Se  Se10  1  0.150  0.150  0.492  1.0
  Se  Se11  1  0.850  0.850  0.508  1.0
  Se  Se12  1  0.241  0.241  0.842  1.0
  Se  Se13  1  0.759  0.759  0.158  1.0
[/CIF]
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The structure described by Nb5SnSe8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Se(1), two equivalent Se(2), and three equivalent Se(4) atoms. In the third Nb site, Nb(3) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of distorted corner and edge-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. Sn(1) is bonded in a 4-coordinate geometry to four equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), and two equivalent Nb(1) atoms. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to three equivalent Nb(3) and two equivalent Sn(1) atoms. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to two equivalent Nb(3) and three equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5SnSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.508
_cell_length_b   9.508
_cell_length_c   9.413
_cell_angle_alpha   76.952
_cell_angle_beta   76.952
_cell_angle_gamma   20.962
_symmetry_Int_Tables_number   1
_cell_volume   296.312
_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  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.360  0.360  0.998  1.0
  Nb  Nb2  1  0.640  0.640  0.002  1.0
  Nb  Nb3  1  0.287  0.287  0.370  1.0
  Nb  Nb4  1  0.713  0.713  0.630  1.0
  Sn  Sn5  1  0.500  0.500  0.500  1.0
  Se  Se6  1  0.570  0.570  0.800  1.0
  Se  Se7  1  0.430  0.430  0.200  1.0
  Se  Se8  1  0.083  0.083  0.196  1.0
  Se  Se9  1  0.917  0.917  0.804  1.0
  Se  Se10  1  0.150  0.150  0.492  1.0
  Se  Se11  1  0.850  0.850  0.508  1.0
  Se  Se12  1  0.241  0.241  0.842  1.0
  Se  Se13  1  0.759  0.759  0.158  1.0
[/CIF]
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