The material structure described by Ba2TiVS6 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent V(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ti(1)S6 octahedra, and faces with three equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent V(1)S6 octahedra. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ti(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1), one Ti(1), and one V(1) atom to form a mixture of distorted corner, edge, and face-sharing SBa4TiV octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the CIF card [CIF]
data_Ba2TiVS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.812
_cell_length_b   6.812
_cell_length_c   5.664
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.604
_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
  Ba  Ba0  1  0.333  0.667  0.752  1.0
  Ba  Ba1  1  0.667  0.333  0.248  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.165  0.835  0.243  1.0
  S  S5  1  0.165  0.330  0.243  1.0
  S  S6  1  0.670  0.835  0.243  1.0
  S  S7  1  0.835  0.165  0.757  1.0
  S  S8  1  0.835  0.670  0.757  1.0
  S  S9  1  0.330  0.165  0.757  1.0
[/CIF]
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The material structure described by Ba2TiVS6 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent V(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, faces with three equivalent Ti(1)S6 octahedra, and faces with three equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent V(1)S6 octahedra. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ti(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1), one Ti(1), and one V(1) atom to form a mixture of distorted corner, edge, and face-sharing SBa4TiV octahedra. The corner-sharing octahedral tilt angles range from 0-70°. is represented by the CIF card [CIF]
data_Ba2TiVS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.812
_cell_length_b   6.812
_cell_length_c   5.664
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   227.604
_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
  Ba  Ba0  1  0.333  0.667  0.752  1.0
  Ba  Ba1  1  0.667  0.333  0.248  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.165  0.835  0.243  1.0
  S  S5  1  0.165  0.330  0.243  1.0
  S  S6  1  0.670  0.835  0.243  1.0
  S  S7  1  0.835  0.165  0.757  1.0
  S  S8  1  0.835  0.670  0.757  1.0
  S  S9  1  0.330  0.165  0.757  1.0
[/CIF]
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