The material structure described by Li2VFeS4 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted LiS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent Fe(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. V(1) is bonded to six equivalent S(2) atoms to form VS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent V(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Fe(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Fe(1) atoms. In the second S site, S(2) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li2VFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.385
_cell_length_b   3.385
_cell_length_c   11.985
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   118.960
_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
  Li  Li0  1  0.000  0.000  0.758  1.0
  Li  Li1  1  0.000  0.000  0.242  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.667  0.333  0.901  1.0
  S  S5  1  0.667  0.333  0.383  1.0
  S  S6  1  0.333  0.667  0.617  1.0
  S  S7  1  0.333  0.667  0.099  1.0
[/CIF]
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The material structure described by Li2VFeS4 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted LiS6 octahedra that share corners with six equivalent V(1)S6 octahedra, corners with six equivalent Fe(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra,  a faceface with one V(1)S6 octahedra, and  a faceface with one Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. V(1) is bonded to six equivalent S(2) atoms to form VS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent V(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 46°. Fe(1) is bonded to six equivalent S(1) atoms to form FeS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Fe(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Fe(1) atoms. In the second S site, S(2) is bonded to three equivalent Li(1) and three equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing SLi3V3 pentagonal pyramids. is represented by the CIF file [CIF]
data_Li2VFeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.385
_cell_length_b   3.385
_cell_length_c   11.985
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   118.960
_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
  Li  Li0  1  0.000  0.000  0.758  1.0
  Li  Li1  1  0.000  0.000  0.242  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.667  0.333  0.901  1.0
  S  S5  1  0.667  0.333  0.383  1.0
  S  S6  1  0.333  0.667  0.617  1.0
  S  S7  1  0.333  0.667  0.099  1.0
[/CIF]
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