The crystal structure described by Li6Fe3O8 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(15), one O(16), one O(2), and one O(4) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(12)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(15), one O(2), one O(3), and one O(4) atom to form LiO6 octahedra that share  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(12)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. In the third Li site, Li(3) is bonded to one O(1), one O(13), one O(14), one O(16), one O(3), and one O(4) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(12)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the fifth Li site, Li(5) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the sixth Li site, Li(6) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. In the ninth Li site, Li(9) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(9) atom. In the tenth Li site, Li(10) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the eleventh Li site, Li(11) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(15) atom. In the twelfth Li site, Li(12) is bonded to one O(1), one O(14), one O(15), one O(16), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(12)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(13), one O(14), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(12), one O(13), one O(15), and one O(16) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(12)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(12), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(16)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, and edges with two equivalent O(4)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(12), one Li(2), one Li(4), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra, corners with two equivalent O(5)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, and edges with two equivalent O(4)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third O site, O(3) is bonded to one Li(12), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(7)Li4Fe2 octahedra, corners with two equivalent O(8)Li4Fe2 octahedra, corners with three equivalent O(14)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and edges with two equivalent O(4)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra, corners with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and edges with two equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the fifth O site, O(5) is bonded to one Li(10), one Li(5), one Li(6), one Li(8), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(8)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the sixth O site, O(6) is bonded to one Li(10), one Li(5), one Li(7), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(11)Li3Fe3 octahedra,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(8)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(10), one Li(6), one Li(7), one Li(8), one Fe(2), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(2)Li4Fe2 octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, and edges with two equivalent O(8)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Li(7), one Li(8), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(2)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe2 octahedra, corners with three equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the ninth O site, O(9) is bonded to one Li(5), one Li(7), one Li(8), one Li(9), one Fe(4), and one Fe(6) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(14)Li4Fe2 octahedra, corners with three equivalent O(8)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(7)Li4Fe2 octahedra, and edges with two equivalent O(11)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(10), one Li(7), one Li(8), one Li(9), one Fe(4), and one Fe(5) atom. In the eleventh O site, O(11) is bonded to one Li(10), one Li(5), one Li(7), one Fe(4), one Fe(5), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(16)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra, and edges with two equivalent O(9)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(10), one Li(5), one Li(8), one Li(9), one Fe(5), and one Fe(6) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(1), one Li(11), one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the fourteenth O site, O(14) is bonded to one Li(11), one Li(12), one Li(2), one Li(3), one Fe(4), and one Fe(6) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(9)Li4Fe2 octahedra, corners with three equivalent O(3)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra, and edges with two equivalent O(16)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Li(1), one Li(11), one Li(12), one Li(2), one Fe(5), and one Fe(6) atom. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(12), one Li(3), one Fe(4), one Fe(5), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(11)Li3Fe3 octahedra,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, and edges with two equivalent O(14)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li6Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.032
_cell_length_c   10.418
_cell_angle_alpha   89.173
_cell_angle_beta   75.081
_cell_angle_gamma   121.059
_symmetry_Int_Tables_number   1
_cell_volume   307.405
_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  0.474  0.477  0.008  1.0
  Li  Li1  1  0.994  1.000  0.001  1.0
  Li  Li2  1  0.494  0.003  0.000  1.0
  Li  Li3  1  0.575  0.279  0.151  1.0
  Li  Li4  1  0.002  0.980  0.503  1.0
  Li  Li5  1  0.425  0.221  0.349  1.0
  Li  Li6  1  0.506  0.498  0.500  1.0
  Li  Li7  1  0.006  0.501  0.499  1.0
  Li  Li8  1  0.569  0.778  0.649  1.0
  Li  Li9  1  0.528  0.025  0.493  1.0
  Li  Li10  1  0.430  0.721  0.851  1.0
  Li  Li11  1  0.998  0.522  0.997  1.0
  Fe  Fe12  1  0.500  0.750  0.250  1.0
  Fe  Fe13  1  0.000  0.750  0.250  1.0
  Fe  Fe14  1  0.000  0.250  0.250  1.0
  Fe  Fe15  1  0.000  0.750  0.750  1.0
  Fe  Fe16  1  1.000  0.250  0.750  1.0
  Fe  Fe17  1  0.500  0.250  0.750  1.0
  O  O18  1  0.245  0.622  0.127  1.0
  O  O19  1  0.750  0.638  0.137  1.0
  O  O20  1  0.753  0.107  0.133  1.0
  O  O21  1  0.227  0.114  0.137  1.0
  O  O22  1  0.250  0.862  0.363  1.0
  O  O23  1  0.755  0.878  0.373  1.0
  O  O24  1  0.773  0.386  0.363  1.0
  O  O25  1  0.248  0.393  0.367  1.0
  O  O26  1  0.754  0.613  0.632  1.0
  O  O27  1  0.217  0.598  0.642  1.0
  O  O28  1  0.253  0.119  0.627  1.0
  O  O29  1  0.757  0.139  0.640  1.0
  O  O30  1  0.783  0.902  0.858  1.0
  O  O31  1  0.246  0.888  0.868  1.0
  O  O32  1  0.243  0.362  0.860  1.0
  O  O33  1  0.747  0.381  0.873  1.0
[/CIF]
.
The crystal structure described by Li6Fe3O8 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(15), one O(16), one O(2), and one O(4) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(12)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(15), one O(2), one O(3), and one O(4) atom to form LiO6 octahedra that share  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(12)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. In the third Li site, Li(3) is bonded to one O(1), one O(13), one O(14), one O(16), one O(3), and one O(4) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(12)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the fifth Li site, Li(5) is bonded to one O(11), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the sixth Li site, Li(6) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(8) atom. In the seventh Li site, Li(7) is bonded to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(5), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(7)O6 octahedra. In the ninth Li site, Li(9) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(9) atom. In the tenth Li site, Li(10) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and edges with two equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the eleventh Li site, Li(11) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(15) atom. In the twelfth Li site, Li(12) is bonded to one O(1), one O(14), one O(15), one O(16), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(12)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(13), one O(14), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(3)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(12), one O(13), one O(15), and one O(16) atom to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(10)O6 octahedra,  an edgeedge with one Li(12)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Li(12)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(12), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(16)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, and edges with two equivalent O(4)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(1), one Li(12), one Li(2), one Li(4), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra, corners with two equivalent O(5)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, and edges with two equivalent O(4)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third O site, O(3) is bonded to one Li(12), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(7)Li4Fe2 octahedra, corners with two equivalent O(8)Li4Fe2 octahedra, corners with three equivalent O(14)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and edges with two equivalent O(4)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(5)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra, corners with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra, edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and edges with two equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the fifth O site, O(5) is bonded to one Li(10), one Li(5), one Li(6), one Li(8), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra, corners with two equivalent O(2)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(8)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the sixth O site, O(6) is bonded to one Li(10), one Li(5), one Li(7), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(11)Li3Fe3 octahedra,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra, and edges with two equivalent O(8)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the seventh O site, O(7) is bonded to one Li(10), one Li(6), one Li(7), one Li(8), one Fe(2), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(2)Li4Fe2 octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, and edges with two equivalent O(8)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Li(7), one Li(8), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share  a cornercorner with one O(2)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe2 octahedra, corners with three equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra, edges with two equivalent O(6)Li3Fe3 octahedra, edges with two equivalent O(5)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-88°. In the ninth O site, O(9) is bonded to one Li(5), one Li(7), one Li(8), one Li(9), one Fe(4), and one Fe(6) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(14)Li4Fe2 octahedra, corners with three equivalent O(8)Li4Fe2 octahedra,  an edgeedge with one O(16)Li3Fe3 octahedra,  an edgeedge with one O(6)Li3Fe3 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(7)Li4Fe2 octahedra, and edges with two equivalent O(11)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(10), one Li(7), one Li(8), one Li(9), one Fe(4), and one Fe(5) atom. In the eleventh O site, O(11) is bonded to one Li(10), one Li(5), one Li(7), one Fe(4), one Fe(5), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(16)Li3Fe3 octahedra, corners with three equivalent O(6)Li3Fe3 octahedra,  an edgeedge with one O(14)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe2 octahedra,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra, and edges with two equivalent O(9)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(10), one Li(5), one Li(8), one Li(9), one Fe(5), and one Fe(6) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(1), one Li(11), one Li(2), one Li(3), one Fe(4), and one Fe(5) atom. In the fourteenth O site, O(14) is bonded to one Li(11), one Li(12), one Li(2), one Li(3), one Fe(4), and one Fe(6) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(9)Li4Fe2 octahedra, corners with three equivalent O(3)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe3 octahedra,  an edgeedge with one O(11)Li3Fe3 octahedra,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra, and edges with two equivalent O(16)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Li(1), one Li(11), one Li(12), one Li(2), one Fe(5), and one Fe(6) atom. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(12), one Li(3), one Fe(4), one Fe(5), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(11)Li3Fe3 octahedra,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, and edges with two equivalent O(14)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li6Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.006
_cell_length_b   6.032
_cell_length_c   10.418
_cell_angle_alpha   89.173
_cell_angle_beta   75.081
_cell_angle_gamma   121.059
_symmetry_Int_Tables_number   1
_cell_volume   307.405
_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  0.474  0.477  0.008  1.0
  Li  Li1  1  0.994  1.000  0.001  1.0
  Li  Li2  1  0.494  0.003  0.000  1.0
  Li  Li3  1  0.575  0.279  0.151  1.0
  Li  Li4  1  0.002  0.980  0.503  1.0
  Li  Li5  1  0.425  0.221  0.349  1.0
  Li  Li6  1  0.506  0.498  0.500  1.0
  Li  Li7  1  0.006  0.501  0.499  1.0
  Li  Li8  1  0.569  0.778  0.649  1.0
  Li  Li9  1  0.528  0.025  0.493  1.0
  Li  Li10  1  0.430  0.721  0.851  1.0
  Li  Li11  1  0.998  0.522  0.997  1.0
  Fe  Fe12  1  0.500  0.750  0.250  1.0
  Fe  Fe13  1  0.000  0.750  0.250  1.0
  Fe  Fe14  1  0.000  0.250  0.250  1.0
  Fe  Fe15  1  0.000  0.750  0.750  1.0
  Fe  Fe16  1  1.000  0.250  0.750  1.0
  Fe  Fe17  1  0.500  0.250  0.750  1.0
  O  O18  1  0.245  0.622  0.127  1.0
  O  O19  1  0.750  0.638  0.137  1.0
  O  O20  1  0.753  0.107  0.133  1.0
  O  O21  1  0.227  0.114  0.137  1.0
  O  O22  1  0.250  0.862  0.363  1.0
  O  O23  1  0.755  0.878  0.373  1.0
  O  O24  1  0.773  0.386  0.363  1.0
  O  O25  1  0.248  0.393  0.367  1.0
  O  O26  1  0.754  0.613  0.632  1.0
  O  O27  1  0.217  0.598  0.642  1.0
  O  O28  1  0.253  0.119  0.627  1.0
  O  O29  1  0.757  0.139  0.640  1.0
  O  O30  1  0.783  0.902  0.858  1.0
  O  O31  1  0.246  0.888  0.868  1.0
  O  O32  1  0.243  0.362  0.860  1.0
  O  O33  1  0.747  0.381  0.873  1.0
[/CIF]
.