The material described by Li3V(FeO3)2 is Corundum-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with two equivalent O(3)LiVFe2 trigonal pyramids, corners with four equivalent O(2)LiVFe2 trigonal pyramids, edges with six equivalent O(4)Li3VFe2 octahedra,  an edgeedge with one O(3)LiVFe2 trigonal pyramid, and edges with two equivalent O(2)LiVFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one V(1), and two equivalent Fe(1) atoms to form OLiVFe2 trigonal pyramids that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, corners with three equivalent O(2)LiVFe2 trigonal pyramids, corners with three equivalent O(3)LiVFe2 trigonal pyramids,  an edgeedge with one O(1)Li3VFe2 octahedra, and edges with two equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 2-72°. In the third O site, O(3) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form OLiVFe2 trigonal pyramids that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, corners with six equivalent O(2)LiVFe2 trigonal pyramids,  an edgeedge with one O(1)Li3VFe2 octahedra, and edges with two equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 2-72°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with two equivalent O(3)LiVFe2 trigonal pyramids, corners with four equivalent O(2)LiVFe2 trigonal pyramids, edges with three equivalent O(1)Li3VFe2 octahedra, edges with three equivalent O(4)Li3VFe2 octahedra,  an edgeedge with one O(3)LiVFe2 trigonal pyramid, and edges with two equivalent O(2)LiVFe2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li3V(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.159
_cell_length_b   5.213
_cell_length_c   10.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.341
_symmetry_Int_Tables_number   1
_cell_volume   239.323
_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  0.663  0.000  0.777  1.0
  Li  Li1  1  0.837  0.000  0.277  1.0
  Li  Li2  1  0.161  0.338  0.278  1.0
  Li  Li3  1  0.339  0.662  0.778  1.0
  Li  Li4  1  0.001  0.338  0.778  1.0
  Li  Li5  1  0.499  0.662  0.278  1.0
  V  V6  1  0.001  0.000  0.003  1.0
  V  V7  1  0.499  0.000  0.503  1.0
  Fe  Fe8  1  0.334  0.334  0.007  1.0
  Fe  Fe9  1  0.831  0.334  0.507  1.0
  Fe  Fe10  1  0.166  0.666  0.507  1.0
  Fe  Fe11  1  0.669  0.666  0.007  1.0
  O  O12  1  0.170  0.000  0.390  1.0
  O  O13  1  0.330  0.000  0.890  1.0
  O  O14  1  0.999  0.333  0.107  1.0
  O  O15  1  0.671  0.000  0.106  1.0
  O  O16  1  0.829  0.000  0.606  1.0
  O  O17  1  0.168  0.333  0.607  1.0
  O  O18  1  0.500  0.335  0.390  1.0
  O  O19  1  0.665  0.335  0.890  1.0
  O  O20  1  0.332  0.667  0.107  1.0
  O  O21  1  0.501  0.667  0.607  1.0
  O  O22  1  0.835  0.665  0.390  1.0
  O  O23  1  0.000  0.665  0.890  1.0
[/CIF]
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The material described by Li3V(FeO3)2 is Corundum-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with two equivalent O(3)LiVFe2 trigonal pyramids, corners with four equivalent O(2)LiVFe2 trigonal pyramids, edges with six equivalent O(4)Li3VFe2 octahedra,  an edgeedge with one O(3)LiVFe2 trigonal pyramid, and edges with two equivalent O(2)LiVFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(2), one V(1), and two equivalent Fe(1) atoms to form OLiVFe2 trigonal pyramids that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, corners with three equivalent O(2)LiVFe2 trigonal pyramids, corners with three equivalent O(3)LiVFe2 trigonal pyramids,  an edgeedge with one O(1)Li3VFe2 octahedra, and edges with two equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 2-72°. In the third O site, O(3) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form OLiVFe2 trigonal pyramids that share corners with two equivalent O(1)Li3VFe2 octahedra, corners with four equivalent O(4)Li3VFe2 octahedra, corners with six equivalent O(2)LiVFe2 trigonal pyramids,  an edgeedge with one O(1)Li3VFe2 octahedra, and edges with two equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 2-72°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share corners with two equivalent O(3)LiVFe2 trigonal pyramids, corners with four equivalent O(2)LiVFe2 trigonal pyramids, edges with three equivalent O(1)Li3VFe2 octahedra, edges with three equivalent O(4)Li3VFe2 octahedra,  an edgeedge with one O(3)LiVFe2 trigonal pyramid, and edges with two equivalent O(2)LiVFe2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li3V(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.159
_cell_length_b   5.213
_cell_length_c   10.241
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.341
_symmetry_Int_Tables_number   1
_cell_volume   239.323
_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  0.663  0.000  0.777  1.0
  Li  Li1  1  0.837  0.000  0.277  1.0
  Li  Li2  1  0.161  0.338  0.278  1.0
  Li  Li3  1  0.339  0.662  0.778  1.0
  Li  Li4  1  0.001  0.338  0.778  1.0
  Li  Li5  1  0.499  0.662  0.278  1.0
  V  V6  1  0.001  0.000  0.003  1.0
  V  V7  1  0.499  0.000  0.503  1.0
  Fe  Fe8  1  0.334  0.334  0.007  1.0
  Fe  Fe9  1  0.831  0.334  0.507  1.0
  Fe  Fe10  1  0.166  0.666  0.507  1.0
  Fe  Fe11  1  0.669  0.666  0.007  1.0
  O  O12  1  0.170  0.000  0.390  1.0
  O  O13  1  0.330  0.000  0.890  1.0
  O  O14  1  0.999  0.333  0.107  1.0
  O  O15  1  0.671  0.000  0.106  1.0
  O  O16  1  0.829  0.000  0.606  1.0
  O  O17  1  0.168  0.333  0.607  1.0
  O  O18  1  0.500  0.335  0.390  1.0
  O  O19  1  0.665  0.335  0.890  1.0
  O  O20  1  0.332  0.667  0.107  1.0
  O  O21  1  0.501  0.667  0.607  1.0
  O  O22  1  0.835  0.665  0.390  1.0
  O  O23  1  0.000  0.665  0.890  1.0
[/CIF]
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