The material structure described by Ti3VS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with four equivalent Ti(3)S6 octahedra, corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and faces with two equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent V(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(3)S6 octahedra, and faces with two equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the third Ti site, Ti(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent V(1)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(3)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), one Ti(3), two equivalent Ti(2), and two equivalent V(1) atoms to form distorted STi4V2 pentagonal pyramids that share corners with six equivalent S(1)Ti4V2 pentagonal pyramids, edges with four equivalent S(1)Ti4V2 pentagonal pyramids, and edges with eight equivalent S(2)Ti5V pentagonal pyramids. In the second S site, S(2) is bonded to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), and one V(1) atom to form distorted STi5V pentagonal pyramids that share corners with six equivalent S(2)Ti5V pentagonal pyramids, edges with four equivalent S(2)Ti5V pentagonal pyramids, and edges with eight equivalent S(1)Ti4V2 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.251
_cell_length_b   5.610
_cell_length_c   6.375
_cell_angle_alpha   89.990
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.274
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.500  0.837  0.254  1.0
  S  S5  1  0.000  0.330  0.253  1.0
  S  S6  1  0.000  0.670  0.747  1.0
  S  S7  1  0.500  0.163  0.746  1.0
[/CIF]
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The material structure described by Ti3VS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with four equivalent Ti(3)S6 octahedra, corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with four equivalent V(1)S6 octahedra, and faces with two equivalent Ti(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent V(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with four equivalent Ti(3)S6 octahedra, and faces with two equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. In the third Ti site, Ti(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with eight equivalent V(1)S6 octahedra, edges with two equivalent Ti(3)S6 octahedra, edges with four equivalent Ti(2)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, corners with eight equivalent Ti(3)S6 octahedra, edges with two equivalent V(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-45°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), one Ti(3), two equivalent Ti(2), and two equivalent V(1) atoms to form distorted STi4V2 pentagonal pyramids that share corners with six equivalent S(1)Ti4V2 pentagonal pyramids, edges with four equivalent S(1)Ti4V2 pentagonal pyramids, and edges with eight equivalent S(2)Ti5V pentagonal pyramids. In the second S site, S(2) is bonded to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), and one V(1) atom to form distorted STi5V pentagonal pyramids that share corners with six equivalent S(2)Ti5V pentagonal pyramids, edges with four equivalent S(2)Ti5V pentagonal pyramids, and edges with eight equivalent S(1)Ti4V2 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.251
_cell_length_b   5.610
_cell_length_c   6.375
_cell_angle_alpha   89.990
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.274
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.500  0.837  0.254  1.0
  S  S5  1  0.000  0.330  0.253  1.0
  S  S6  1  0.000  0.670  0.747  1.0
  S  S7  1  0.500  0.163  0.746  1.0
[/CIF]
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