The material described by Li2FeVO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. V(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Fe(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six O(1,1)Li3V2Fe octahedra; edges with four equivalent O(1)Li3V2Fe octahedra; and edges with eight O(2,2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with six equivalent O(2)Li3VFe2 octahedra; edges with four equivalent O(2)Li3VFe2 octahedra; and edges with eight O(1,1,1)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six O(1,1)Li3V2Fe octahedra; edges with four equivalent O(1)Li3V2Fe octahedra; and edges with eight O(2,2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with six O(2,2)Li3VFe2 octahedra; edges with four equivalent O(2)Li3VFe2 octahedra; and edges with eight O(1,1,1)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six O(1,1)Li3V2Fe octahedra; edges with four equivalent O(1)Li3V2Fe octahedra; and edges with eight O(2,2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_Li2VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.244
_cell_length_b   5.244
_cell_length_c   5.244
_cell_angle_alpha   133.716
_cell_angle_beta   133.716
_cell_angle_gamma   67.533
_symmetry_Int_Tables_number   1
_cell_volume   74.056
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.513  0.013  0.500  1.0
  O  O5  1  0.230  0.230  0.000  1.0
  O  O6  1  0.987  0.487  0.500  1.0
  O  O7  1  0.770  0.770  0.000  1.0
[/CIF]
.
The material described by Li2FeVO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. V(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Fe(1) is bonded to two O(1,1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six O(1,1)Li3V2Fe octahedra; edges with four equivalent O(1)Li3V2Fe octahedra; and edges with eight O(2,2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with six equivalent O(2)Li3VFe2 octahedra; edges with four equivalent O(2)Li3VFe2 octahedra; and edges with eight O(1,1,1)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six O(1,1)Li3V2Fe octahedra; edges with four equivalent O(1)Li3V2Fe octahedra; and edges with eight O(2,2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with six O(2,2)Li3VFe2 octahedra; edges with four equivalent O(2)Li3VFe2 octahedra; and edges with eight O(1,1,1)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six O(1,1)Li3V2Fe octahedra; edges with four equivalent O(1)Li3V2Fe octahedra; and edges with eight O(2,2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_Li2VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.244
_cell_length_b   5.244
_cell_length_c   5.244
_cell_angle_alpha   133.716
_cell_angle_beta   133.716
_cell_angle_gamma   67.533
_symmetry_Int_Tables_number   1
_cell_volume   74.056
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.513  0.013  0.500  1.0
  O  O5  1  0.230  0.230  0.000  1.0
  O  O6  1  0.987  0.487  0.500  1.0
  O  O7  1  0.770  0.770  0.000  1.0
[/CIF]
.