The crystal structure described by Li6VFe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-54°. In the second Li site, Li(2) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-54°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the sixth Li site, Li(6) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. V(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra,  a faceface with one Li(3)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra,  a faceface with one Li(2)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Li(6), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(5)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra,  a cornercorner with one O(9)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3VFe2 octahedra,  an edgeedge with one O(5)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with three equivalent O(11)Li3VFe2 octahedra, edges with three equivalent O(8)Li3VFe2 octahedra, and  an edgeedge with one O(9)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), one Li(6), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(5)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra,  a cornercorner with one O(9)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3VFe2 octahedra,  an edgeedge with one O(5)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with three equivalent O(11)Li3VFe2 octahedra, edges with three equivalent O(7)Li3VFe2 octahedra, and  an edgeedge with one O(9)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Li(3), one Li(5), one Li(6), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi3Fe3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(1), one Fe(4), and one Fe(5) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Li(6), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(5)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra,  a cornercorner with one O(9)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3VFe2 octahedra,  an edgeedge with one O(5)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with three equivalent O(7)Li3VFe2 octahedra, edges with three equivalent O(8)Li3VFe2 octahedra, and  an edgeedge with one O(9)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. is represented by the CIF file [CIF]
data_Li6VFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   5.080
_cell_length_c   10.097
_cell_angle_alpha   93.831
_cell_angle_beta   85.844
_cell_angle_gamma   59.979
_symmetry_Int_Tables_number   1
_cell_volume   223.709
_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  0.290  0.045  0.242  1.0
  Li  Li1  1  0.948  0.717  0.248  1.0
  Li  Li2  1  0.392  0.609  0.750  1.0
  Li  Li3  1  0.605  0.393  0.251  1.0
  Li  Li4  1  0.717  0.945  0.752  1.0
  Li  Li5  1  0.049  0.288  0.757  1.0
  V  V6  1  1.000  0.001  0.000  1.0
  Fe  Fe7  1  0.499  0.499  0.500  1.0
  Fe  Fe8  1  0.666  0.664  1.000  1.0
  Fe  Fe9  1  0.336  0.336  1.000  1.0
  Fe  Fe10  1  0.833  0.833  0.500  1.0
  Fe  Fe11  1  0.167  0.171  0.500  1.0
  O  O12  1  0.135  0.855  0.607  1.0
  O  O13  1  0.307  0.694  0.116  1.0
  O  O14  1  0.542  0.791  0.390  1.0
  O  O15  1  0.202  0.471  0.389  1.0
  O  O16  1  0.972  0.360  0.114  1.0
  O  O17  1  0.639  0.028  0.113  1.0
  O  O18  1  0.359  0.973  0.887  1.0
  O  O19  1  0.028  0.640  0.887  1.0
  O  O20  1  0.794  0.542  0.611  1.0
  O  O21  1  0.471  0.204  0.611  1.0
  O  O22  1  0.694  0.307  0.884  1.0
  O  O23  1  0.854  0.134  0.393  1.0
[/CIF]
.
The crystal structure described by Li6VFe5O12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-54°. In the second Li site, Li(2) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-54°. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-52°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the sixth Li site, Li(6) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. V(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra,  a faceface with one Li(3)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(6)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra,  a faceface with one Li(2)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra,  a faceface with one Li(1)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(1), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(4), one V(1), one Fe(2), and one Fe(3) atom to form a mixture of edge and corner-sharing OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the seventh O site, O(7) is bonded to one Li(3), one Li(5), one Li(6), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(5)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra,  a cornercorner with one O(9)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3VFe2 octahedra,  an edgeedge with one O(5)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with three equivalent O(11)Li3VFe2 octahedra, edges with three equivalent O(8)Li3VFe2 octahedra, and  an edgeedge with one O(9)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), one Li(6), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(5)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra,  a cornercorner with one O(9)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3VFe2 octahedra,  an edgeedge with one O(5)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with three equivalent O(11)Li3VFe2 octahedra, edges with three equivalent O(7)Li3VFe2 octahedra, and  an edgeedge with one O(9)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the ninth O site, O(9) is bonded to one Li(3), one Li(5), one Li(6), one Fe(1), one Fe(4), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi3Fe3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 4-8°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(1), one Fe(4), and one Fe(5) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Li(6), one V(1), one Fe(2), and one Fe(3) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(5)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra,  a cornercorner with one O(9)Li3Fe3 pentagonal pyramid,  an edgeedge with one O(2)Li3VFe2 octahedra,  an edgeedge with one O(5)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with three equivalent O(7)Li3VFe2 octahedra, edges with three equivalent O(8)Li3VFe2 octahedra, and  an edgeedge with one O(9)Li3Fe3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 0-1°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. is represented by the CIF file [CIF]
data_Li6VFe5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   5.080
_cell_length_c   10.097
_cell_angle_alpha   93.831
_cell_angle_beta   85.844
_cell_angle_gamma   59.979
_symmetry_Int_Tables_number   1
_cell_volume   223.709
_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  0.290  0.045  0.242  1.0
  Li  Li1  1  0.948  0.717  0.248  1.0
  Li  Li2  1  0.392  0.609  0.750  1.0
  Li  Li3  1  0.605  0.393  0.251  1.0
  Li  Li4  1  0.717  0.945  0.752  1.0
  Li  Li5  1  0.049  0.288  0.757  1.0
  V  V6  1  1.000  0.001  0.000  1.0
  Fe  Fe7  1  0.499  0.499  0.500  1.0
  Fe  Fe8  1  0.666  0.664  1.000  1.0
  Fe  Fe9  1  0.336  0.336  1.000  1.0
  Fe  Fe10  1  0.833  0.833  0.500  1.0
  Fe  Fe11  1  0.167  0.171  0.500  1.0
  O  O12  1  0.135  0.855  0.607  1.0
  O  O13  1  0.307  0.694  0.116  1.0
  O  O14  1  0.542  0.791  0.390  1.0
  O  O15  1  0.202  0.471  0.389  1.0
  O  O16  1  0.972  0.360  0.114  1.0
  O  O17  1  0.639  0.028  0.113  1.0
  O  O18  1  0.359  0.973  0.887  1.0
  O  O19  1  0.028  0.640  0.887  1.0
  O  O20  1  0.794  0.542  0.611  1.0
  O  O21  1  0.471  0.204  0.611  1.0
  O  O22  1  0.694  0.307  0.884  1.0
  O  O23  1  0.854  0.134  0.393  1.0
[/CIF]
.