The material described by Li2FeV3O8 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(8), and two equivalent O(5) atoms to form LiO5 square pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to one O(1), one O(7), one O(8), and two equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-20°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-17°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. Fe(1) is bonded to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 17-19°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), and two equivalent V(3) atoms to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(4)Li2V3 trigonal bipyramid,  a cornercorner with one O(7)LiV3Fe trigonal bipyramid, corners with two equivalent O(1)Li2V3 trigonal bipyramids,  an edgeedge with one O(8)Li2V2Fe square pyramid,  an edgeedge with one O(2)LiV2Fe2 square pyramid, edges with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(7)LiV3Fe trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and two equivalent Fe(1) atoms to form OLiV2Fe2 square pyramids that share  a cornercorner with one O(5)Li2V2Fe square pyramid,  a cornercorner with one O(8)Li2V2Fe square pyramid, corners with two equivalent O(2)LiV2Fe2 square pyramids, edges with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(8)Li2V2Fe square pyramids,  an edgeedge with one O(1)Li2V3 trigonal bipyramid,  an edgeedge with one O(4)Li2V3 trigonal bipyramid, and edges with two equivalent O(7)LiV3Fe trigonal bipyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), one V(2), and one V(3) atom to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(7)LiV3Fe trigonal bipyramid, corners with two equivalent O(4)Li2V3 trigonal bipyramids,  an edgeedge with one O(5)Li2V2Fe square pyramid,  an edgeedge with one O(2)LiV2Fe2 square pyramid, edges with two equivalent O(8)Li2V2Fe square pyramids, edges with two equivalent O(1)Li2V3 trigonal bipyramids, and edges with two equivalent O(7)LiV3Fe trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), one V(2), one V(3), and one Fe(1) atom to form distorted OLi2V2Fe square pyramids that share  a cornercorner with one O(8)Li2V2Fe square pyramid,  a cornercorner with one O(2)LiV2Fe2 square pyramid, corners with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(8)Li2V2Fe square pyramids, edges with two equivalent O(2)LiV2Fe2 square pyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid,  an edgeedge with one O(7)LiV3Fe trigonal bipyramid, and edges with two equivalent O(1)Li2V3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a linear geometry to one V(3) and one Fe(1) atom. In the seventh O site, O(7) is bonded to one Li(2), one V(3), two equivalent V(1), and one Fe(1) atom to form OLiV3Fe trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(4)Li2V3 trigonal bipyramid, corners with two equivalent O(7)LiV3Fe trigonal bipyramids,  an edgeedge with one O(5)Li2V2Fe square pyramid,  an edgeedge with one O(8)Li2V2Fe square pyramid, edges with two equivalent O(2)LiV2Fe2 square pyramids, edges with two equivalent O(1)Li2V3 trigonal bipyramids, and edges with two equivalent O(4)Li2V3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), two equivalent V(2), and one Fe(1) atom to form OLi2V2Fe square pyramids that share  a cornercorner with one O(5)Li2V2Fe square pyramid,  a cornercorner with one O(2)LiV2Fe2 square pyramid, corners with two equivalent O(8)Li2V2Fe square pyramids, edges with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(2)LiV2Fe2 square pyramids,  an edgeedge with one O(1)Li2V3 trigonal bipyramid,  an edgeedge with one O(7)LiV3Fe trigonal bipyramid, and edges with two equivalent O(4)Li2V3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.349
_cell_length_b   6.349
_cell_length_c   6.473
_cell_angle_alpha   73.968
_cell_angle_beta   73.968
_cell_angle_gamma   36.902
_symmetry_Int_Tables_number   1
_cell_volume   149.877
_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  0.940  0.940  0.340  1.0
  Li  Li1  1  0.059  0.059  0.643  1.0
  V  V2  1  0.711  0.711  0.708  1.0
  V  V3  1  0.609  0.609  0.298  1.0
  V  V4  1  0.388  0.388  0.724  1.0
  Fe  Fe5  1  0.285  0.285  0.312  1.0
  O  O6  1  0.880  0.880  0.671  1.0
  O  O7  1  0.762  0.762  0.355  1.0
  O  O8  1  0.654  0.654  0.987  1.0
  O  O9  1  0.560  0.560  0.640  1.0
  O  O10  1  0.451  0.451  0.352  1.0
  O  O11  1  0.352  0.352  0.993  1.0
  O  O12  1  0.233  0.233  0.658  1.0
  O  O13  1  0.115  0.115  0.318  1.0
[/CIF]
.
The material described by Li2FeV3O8 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(8), and two equivalent O(5) atoms to form LiO5 square pyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 3-13°. In the second Li site, Li(2) is bonded to one O(1), one O(7), one O(8), and two equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 2°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O5 square pyramid,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-20°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-17°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. Fe(1) is bonded to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 17-19°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), and two equivalent V(3) atoms to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(4)Li2V3 trigonal bipyramid,  a cornercorner with one O(7)LiV3Fe trigonal bipyramid, corners with two equivalent O(1)Li2V3 trigonal bipyramids,  an edgeedge with one O(8)Li2V2Fe square pyramid,  an edgeedge with one O(2)LiV2Fe2 square pyramid, edges with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(4)Li2V3 trigonal bipyramids, and edges with two equivalent O(7)LiV3Fe trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and two equivalent Fe(1) atoms to form OLiV2Fe2 square pyramids that share  a cornercorner with one O(5)Li2V2Fe square pyramid,  a cornercorner with one O(8)Li2V2Fe square pyramid, corners with two equivalent O(2)LiV2Fe2 square pyramids, edges with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(8)Li2V2Fe square pyramids,  an edgeedge with one O(1)Li2V3 trigonal bipyramid,  an edgeedge with one O(4)Li2V3 trigonal bipyramid, and edges with two equivalent O(7)LiV3Fe trigonal bipyramids. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), one V(2), and one V(3) atom to form OLi2V3 trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(7)LiV3Fe trigonal bipyramid, corners with two equivalent O(4)Li2V3 trigonal bipyramids,  an edgeedge with one O(5)Li2V2Fe square pyramid,  an edgeedge with one O(2)LiV2Fe2 square pyramid, edges with two equivalent O(8)Li2V2Fe square pyramids, edges with two equivalent O(1)Li2V3 trigonal bipyramids, and edges with two equivalent O(7)LiV3Fe trigonal bipyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), one V(2), one V(3), and one Fe(1) atom to form distorted OLi2V2Fe square pyramids that share  a cornercorner with one O(8)Li2V2Fe square pyramid,  a cornercorner with one O(2)LiV2Fe2 square pyramid, corners with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(8)Li2V2Fe square pyramids, edges with two equivalent O(2)LiV2Fe2 square pyramids,  an edgeedge with one O(4)Li2V3 trigonal bipyramid,  an edgeedge with one O(7)LiV3Fe trigonal bipyramid, and edges with two equivalent O(1)Li2V3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a linear geometry to one V(3) and one Fe(1) atom. In the seventh O site, O(7) is bonded to one Li(2), one V(3), two equivalent V(1), and one Fe(1) atom to form OLiV3Fe trigonal bipyramids that share  a cornercorner with one O(1)Li2V3 trigonal bipyramid,  a cornercorner with one O(4)Li2V3 trigonal bipyramid, corners with two equivalent O(7)LiV3Fe trigonal bipyramids,  an edgeedge with one O(5)Li2V2Fe square pyramid,  an edgeedge with one O(8)Li2V2Fe square pyramid, edges with two equivalent O(2)LiV2Fe2 square pyramids, edges with two equivalent O(1)Li2V3 trigonal bipyramids, and edges with two equivalent O(4)Li2V3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), two equivalent V(2), and one Fe(1) atom to form OLi2V2Fe square pyramids that share  a cornercorner with one O(5)Li2V2Fe square pyramid,  a cornercorner with one O(2)LiV2Fe2 square pyramid, corners with two equivalent O(8)Li2V2Fe square pyramids, edges with two equivalent O(5)Li2V2Fe square pyramids, edges with two equivalent O(2)LiV2Fe2 square pyramids,  an edgeedge with one O(1)Li2V3 trigonal bipyramid,  an edgeedge with one O(7)LiV3Fe trigonal bipyramid, and edges with two equivalent O(4)Li2V3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.349
_cell_length_b   6.349
_cell_length_c   6.473
_cell_angle_alpha   73.968
_cell_angle_beta   73.968
_cell_angle_gamma   36.902
_symmetry_Int_Tables_number   1
_cell_volume   149.877
_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  0.940  0.940  0.340  1.0
  Li  Li1  1  0.059  0.059  0.643  1.0
  V  V2  1  0.711  0.711  0.708  1.0
  V  V3  1  0.609  0.609  0.298  1.0
  V  V4  1  0.388  0.388  0.724  1.0
  Fe  Fe5  1  0.285  0.285  0.312  1.0
  O  O6  1  0.880  0.880  0.671  1.0
  O  O7  1  0.762  0.762  0.355  1.0
  O  O8  1  0.654  0.654  0.987  1.0
  O  O9  1  0.560  0.560  0.640  1.0
  O  O10  1  0.451  0.451  0.352  1.0
  O  O11  1  0.352  0.352  0.993  1.0
  O  O12  1  0.233  0.233  0.658  1.0
  O  O13  1  0.115  0.115  0.318  1.0
[/CIF]
.