The material structure described by Ti(NbSe2)3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. Ti(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form TiSe6 octahedra that share corners with six equivalent Nb(1)Se6 pentagonal pyramids, corners with six equivalent Nb(2)Se6 pentagonal pyramids, and faces with two equivalent Nb(2)Se6 pentagonal pyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Ti(1)Se6 octahedra and edges with six equivalent Nb(2)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Nb site, Nb(2) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent Ti(1)Se6 octahedra, edges with three equivalent Nb(1)Se6 pentagonal pyramids, edges with three equivalent Nb(2)Se6 pentagonal pyramids, and  a faceface with one Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms. In the second Se site, Se(2) is bonded to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms to form a mixture of corner and edge-sharing SeTiNb3 trigonal pyramids. In the third Se site, Se(3) is bonded to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms to form a mixture of face, corner, and edge-sharing SeTiNb3 trigonal pyramids. is represented by the CIF card [CIF]
data_Ti(NbSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.062
_cell_length_b   6.063
_cell_length_c   13.098
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   416.912
_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
  Ti  Ti0  1  0.333  0.666  0.250  1.0
  Ti  Ti1  1  0.667  0.334  0.750  1.0
  Nb  Nb2  1  1.000  1.000  0.500  1.0
  Nb  Nb3  1  0.000  0.000  1.000  1.0
  Nb  Nb4  1  0.332  0.666  1.000  1.0
  Nb  Nb5  1  0.668  0.333  0.000  1.0
  Nb  Nb6  1  0.668  0.334  0.500  1.0
  Nb  Nb7  1  0.332  0.667  0.500  1.0
  Se  Se8  1  0.333  0.331  0.373  1.0
  Se  Se9  1  0.670  0.003  0.372  1.0
  Se  Se10  1  0.997  0.667  0.372  1.0
  Se  Se11  1  0.330  0.333  0.628  1.0
  Se  Se12  1  0.003  0.670  0.628  1.0
  Se  Se13  1  0.667  0.998  0.627  1.0
  Se  Se14  1  0.667  0.669  0.873  1.0
  Se  Se15  1  0.330  0.997  0.872  1.0
  Se  Se16  1  0.003  0.333  0.872  1.0
  Se  Se17  1  0.670  0.667  0.128  1.0
  Se  Se18  1  0.997  0.330  0.128  1.0
  Se  Se19  1  0.333  0.002  0.127  1.0
[/CIF]
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The material structure described by Ti(NbSe2)3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. Ti(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form TiSe6 octahedra that share corners with six equivalent Nb(1)Se6 pentagonal pyramids, corners with six equivalent Nb(2)Se6 pentagonal pyramids, and faces with two equivalent Nb(2)Se6 pentagonal pyramids. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent Ti(1)Se6 octahedra and edges with six equivalent Nb(2)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Nb site, Nb(2) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent Ti(1)Se6 octahedra, edges with three equivalent Nb(1)Se6 pentagonal pyramids, edges with three equivalent Nb(2)Se6 pentagonal pyramids, and  a faceface with one Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms. In the second Se site, Se(2) is bonded to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms to form a mixture of corner and edge-sharing SeTiNb3 trigonal pyramids. In the third Se site, Se(3) is bonded to one Ti(1), one Nb(1), and two equivalent Nb(2) atoms to form a mixture of face, corner, and edge-sharing SeTiNb3 trigonal pyramids. is represented by the CIF card [CIF]
data_Ti(NbSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.062
_cell_length_b   6.063
_cell_length_c   13.098
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   416.912
_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
  Ti  Ti0  1  0.333  0.666  0.250  1.0
  Ti  Ti1  1  0.667  0.334  0.750  1.0
  Nb  Nb2  1  1.000  1.000  0.500  1.0
  Nb  Nb3  1  0.000  0.000  1.000  1.0
  Nb  Nb4  1  0.332  0.666  1.000  1.0
  Nb  Nb5  1  0.668  0.333  0.000  1.0
  Nb  Nb6  1  0.668  0.334  0.500  1.0
  Nb  Nb7  1  0.332  0.667  0.500  1.0
  Se  Se8  1  0.333  0.331  0.373  1.0
  Se  Se9  1  0.670  0.003  0.372  1.0
  Se  Se10  1  0.997  0.667  0.372  1.0
  Se  Se11  1  0.330  0.333  0.628  1.0
  Se  Se12  1  0.003  0.670  0.628  1.0
  Se  Se13  1  0.667  0.998  0.627  1.0
  Se  Se14  1  0.667  0.669  0.873  1.0
  Se  Se15  1  0.330  0.997  0.872  1.0
  Se  Se16  1  0.003  0.333  0.872  1.0
  Se  Se17  1  0.670  0.667  0.128  1.0
  Se  Se18  1  0.997  0.330  0.128  1.0
  Se  Se19  1  0.333  0.002  0.127  1.0
[/CIF]
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