The compound described by Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(7)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, and edges with two equivalent O(5)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, and edges with two equivalent O(5)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.894
_cell_length_c   5.922
_cell_angle_alpha   60.202
_cell_angle_beta   120.726
_cell_angle_gamma   119.796
_symmetry_Int_Tables_number   1
_cell_volume   146.015
_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
  Li  Li0  1  0.001  0.501  1.000  1.0
  Li  Li1  1  0.500  0.501  1.000  1.0
  Li  Li2  1  0.500  0.501  0.499  1.0
  Li  Li3  1  0.501  0.002  0.999  1.0
  V  V4  1  0.000  0.501  0.500  1.0
  V  V5  1  0.000  0.001  0.500  1.0
  Fe  Fe6  1  0.001  0.001  0.000  1.0
  Fe  Fe7  1  0.500  0.001  0.499  1.0
  O  O8  1  0.773  0.766  0.246  1.0
  O  O9  1  0.249  0.763  0.261  1.0
  O  O10  1  0.235  0.749  0.742  1.0
  O  O11  1  0.748  0.776  0.746  1.0
  O  O12  1  0.253  0.225  0.253  1.0
  O  O13  1  0.766  0.252  0.257  1.0
  O  O14  1  0.752  0.238  0.739  1.0
  O  O15  1  0.228  0.235  0.754  1.0
[/CIF]
.
The compound described by Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(7)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, and edges with two equivalent O(5)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(5)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(4), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share corners with six equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(8)Li3V2Fe octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, and edges with two equivalent O(5)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), one V(1), one V(2), and one Fe(1) atom to form OLi3V2Fe octahedra that share corners with six equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(6)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(5)Li3VFe2 octahedra, and edges with two equivalent O(7)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li2VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.894
_cell_length_c   5.922
_cell_angle_alpha   60.202
_cell_angle_beta   120.726
_cell_angle_gamma   119.796
_symmetry_Int_Tables_number   1
_cell_volume   146.015
_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
  Li  Li0  1  0.001  0.501  1.000  1.0
  Li  Li1  1  0.500  0.501  1.000  1.0
  Li  Li2  1  0.500  0.501  0.499  1.0
  Li  Li3  1  0.501  0.002  0.999  1.0
  V  V4  1  0.000  0.501  0.500  1.0
  V  V5  1  0.000  0.001  0.500  1.0
  Fe  Fe6  1  0.001  0.001  0.000  1.0
  Fe  Fe7  1  0.500  0.001  0.499  1.0
  O  O8  1  0.773  0.766  0.246  1.0
  O  O9  1  0.249  0.763  0.261  1.0
  O  O10  1  0.235  0.749  0.742  1.0
  O  O11  1  0.748  0.776  0.746  1.0
  O  O12  1  0.253  0.225  0.253  1.0
  O  O13  1  0.766  0.252  0.257  1.0
  O  O14  1  0.752  0.238  0.739  1.0
  O  O15  1  0.228  0.235  0.754  1.0
[/CIF]
.