The material structure described by TiVS2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent V(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ti(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiVS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.318
_cell_length_b   5.846
_cell_length_c   5.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.881
_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  0.000  0.059  0.509  1.0
  Ti  Ti1  1  0.000  0.941  0.009  1.0
  V  V2  1  0.500  0.442  0.485  1.0
  V  V3  1  0.500  0.558  0.985  1.0
  S  S4  1  0.000  0.664  0.719  1.0
  S  S5  1  0.000  0.336  0.219  1.0
  S  S6  1  0.500  0.821  0.286  1.0
  S  S7  1  0.500  0.179  0.786  1.0
[/CIF]
.
The material structure described by TiVS2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Ti(1) and four equivalent V(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to four equivalent Ti(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiVS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.318
_cell_length_b   5.846
_cell_length_c   5.974
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.881
_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  0.000  0.059  0.509  1.0
  Ti  Ti1  1  0.000  0.941  0.009  1.0
  V  V2  1  0.500  0.442  0.485  1.0
  V  V3  1  0.500  0.558  0.985  1.0
  S  S4  1  0.000  0.664  0.719  1.0
  S  S5  1  0.000  0.336  0.219  1.0
  S  S6  1  0.500  0.821  0.286  1.0
  S  S7  1  0.500  0.179  0.786  1.0
[/CIF]
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