The material described by VTi2Se4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form TiSe6 octahedra that share corners with six equivalent V(1)Se6 octahedra, edges with six equivalent Ti(1)Se6 octahedra, and  a faceface with one V(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. V(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form VSe6 octahedra that share corners with twelve equivalent Ti(1)Se6 octahedra, edges with two equivalent V(1)Se6 octahedra, and faces with two equivalent Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Ti(1) and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing SeTi3V2 trigonal bipyramids. In the second Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2VSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.632
_cell_length_b   6.394
_cell_length_c   7.025
_cell_angle_alpha   115.980
_cell_angle_beta   104.980
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   140.441
_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
  Ti  Ti0  1  0.254  0.291  0.509  1.0
  Ti  Ti1  1  0.746  0.709  0.491  1.0
  V  V2  1  1.000  1.000  0.000  1.0
  Se  Se3  1  0.114  0.452  0.229  1.0
  Se  Se4  1  0.886  0.548  0.771  1.0
  Se  Se5  1  0.366  0.026  0.731  1.0
  Se  Se6  1  0.634  0.974  0.269  1.0
[/CIF]
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The material described by VTi2Se4 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form TiSe6 octahedra that share corners with six equivalent V(1)Se6 octahedra, edges with six equivalent Ti(1)Se6 octahedra, and  a faceface with one V(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. V(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form VSe6 octahedra that share corners with twelve equivalent Ti(1)Se6 octahedra, edges with two equivalent V(1)Se6 octahedra, and faces with two equivalent Ti(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded to three equivalent Ti(1) and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing SeTi3V2 trigonal bipyramids. In the second Se site, Se(1) is bonded in a rectangular see-saw-like geometry to three equivalent Ti(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2VSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.632
_cell_length_b   6.394
_cell_length_c   7.025
_cell_angle_alpha   115.980
_cell_angle_beta   104.980
_cell_angle_gamma   90.013
_symmetry_Int_Tables_number   1
_cell_volume   140.441
_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
  Ti  Ti0  1  0.254  0.291  0.509  1.0
  Ti  Ti1  1  0.746  0.709  0.491  1.0
  V  V2  1  1.000  1.000  0.000  1.0
  Se  Se3  1  0.114  0.452  0.229  1.0
  Se  Se4  1  0.886  0.548  0.771  1.0
  Se  Se5  1  0.366  0.026  0.731  1.0
  Se  Se6  1  0.634  0.974  0.269  1.0
[/CIF]
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