The compound described by Li2FeVO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms 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 Fe(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 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(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 4-6°. There are two 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 equivalent O(1)Li3V2Fe octahedra, edges with four equivalent O(1)Li3V2Fe octahedra, and edges with eight equivalent O(2)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. 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 equivalent O(1)Li3V2Fe 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   5.990
_cell_length_b   5.990
_cell_length_c   5.990
_cell_angle_alpha   120.382
_cell_angle_beta   120.329
_cell_angle_gamma   89.386
_symmetry_Int_Tables_number   1
_cell_volume   151.162
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.747  0.759  0.988  1.0
  O  O9  1  0.739  0.228  0.989  1.0
  O  O10  1  0.271  0.759  0.512  1.0
  O  O11  1  0.261  0.250  0.489  1.0
  O  O12  1  0.739  0.750  0.511  1.0
  O  O13  1  0.729  0.241  0.488  1.0
  O  O14  1  0.261  0.772  0.011  1.0
  O  O15  1  0.253  0.241  0.012  1.0
[/CIF]
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The compound described by Li2FeVO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms 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 Fe(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 4-6°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(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 4-6°. There are two 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 equivalent O(1)Li3V2Fe octahedra, edges with four equivalent O(1)Li3V2Fe octahedra, and edges with eight equivalent O(2)Li3VFe2 octahedra. The corner-sharing octahedra are not tilted. 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 equivalent O(1)Li3V2Fe 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   5.990
_cell_length_b   5.990
_cell_length_c   5.990
_cell_angle_alpha   120.382
_cell_angle_beta   120.329
_cell_angle_gamma   89.386
_symmetry_Int_Tables_number   1
_cell_volume   151.162
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.000  0.000  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.747  0.759  0.988  1.0
  O  O9  1  0.739  0.228  0.989  1.0
  O  O10  1  0.271  0.759  0.512  1.0
  O  O11  1  0.261  0.250  0.489  1.0
  O  O12  1  0.739  0.750  0.511  1.0
  O  O13  1  0.729  0.241  0.488  1.0
  O  O14  1  0.261  0.772  0.011  1.0
  O  O15  1  0.253  0.241  0.012  1.0
[/CIF]
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