The compound described by LiFeVO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-54°. 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)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiVFe2 tetrahedra. is represented by the CIF card [CIF]
data_LiVFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   6.379
_cell_length_c   5.239
_cell_angle_alpha   89.998
_cell_angle_beta   67.982
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   162.288
_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  0.337  0.750  0.337  1.0
  Li  Li1  1  0.663  0.250  0.663  1.0
  V  V2  1  0.353  0.250  0.353  1.0
  V  V3  1  0.647  0.750  0.647  1.0
  Fe  Fe4  1  1.000  0.000  0.000  1.0
  Fe  Fe5  1  1.000  0.500  0.000  1.0
  O  O6  1  0.239  0.028  0.239  1.0
  O  O7  1  0.239  0.472  0.239  1.0
  O  O8  1  0.761  0.972  0.761  1.0
  O  O9  1  0.761  0.528  0.761  1.0
  O  O10  1  0.716  0.250  0.242  1.0
  O  O11  1  0.758  0.750  0.284  1.0
  O  O12  1  0.242  0.250  0.716  1.0
  O  O13  1  0.284  0.750  0.758  1.0
[/CIF]
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The compound described by LiFeVO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-54°. 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)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiVFe2 tetrahedra. is represented by the CIF card [CIF]
data_LiVFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   6.379
_cell_length_c   5.239
_cell_angle_alpha   89.998
_cell_angle_beta   67.982
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   162.288
_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  0.337  0.750  0.337  1.0
  Li  Li1  1  0.663  0.250  0.663  1.0
  V  V2  1  0.353  0.250  0.353  1.0
  V  V3  1  0.647  0.750  0.647  1.0
  Fe  Fe4  1  1.000  0.000  0.000  1.0
  Fe  Fe5  1  1.000  0.500  0.000  1.0
  O  O6  1  0.239  0.028  0.239  1.0
  O  O7  1  0.239  0.472  0.239  1.0
  O  O8  1  0.761  0.972  0.761  1.0
  O  O9  1  0.761  0.528  0.761  1.0
  O  O10  1  0.716  0.250  0.242  1.0
  O  O11  1  0.758  0.750  0.284  1.0
  O  O12  1  0.242  0.250  0.716  1.0
  O  O13  1  0.284  0.750  0.758  1.0
[/CIF]
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