The material described by Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(14), one O(15), one O(4), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Li(8)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(15), one O(2), one O(5), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(15), one O(16), one O(4), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(2), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(12), one O(14), one O(16), and one O(4) atom to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the seventh Li site, Li(7) is bonded to one O(1), one O(13), one O(2), one O(3), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the eighth Li site, Li(8) is bonded to one O(14), one O(16), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-53°. In the ninth Li site, Li(9) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and  a faceface with one Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. In the tenth Li site, Li(10) is bonded to one O(1), one O(13), one O(3), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(2), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the second Fe site, Fe(2) is bonded to one O(1), one O(14), one O(16), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(13), one O(15), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(14), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with three equivalent Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-52°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(10), one Li(5), one Li(7), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(4)Li3Fe3 pentagonal pyramids, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(7), one Fe(1), and one Fe(6) atom. In the third O site, O(3) is bonded to one Li(10), one Li(2), one Li(7), one Li(8), one Fe(3), and one Fe(5) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(6), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(11)Li4Fe2 octahedra,  an edgeedge with one O(15)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, and  an edgeedge with one O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(10), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(4) atom. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(5), one Li(8), one Fe(2), and one Fe(5) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), one Li(7), one Li(8), one Fe(2), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(8), one Li(9), one Fe(3), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(10), one Li(2), one Li(3), one Li(7), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded to one Li(3), one Li(4), one Li(6), one Li(9), one Fe(1), and one Fe(6) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(12)Li3Fe3 octahedra, edges with two equivalent O(11)Li4Fe2 octahedra, edges with two equivalent O(15)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(6), one Li(9), one Fe(1), and one Fe(4) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(12)Li3Fe3 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, edges with two equivalent O(15)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Li(6), one Fe(1), one Fe(4), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(4)Li3Fe3 pentagonal pyramids, edges with two equivalent O(10)Li4Fe2 octahedra, edges with two equivalent O(11)Li4Fe2 octahedra, and edges with two equivalent O(15)Li4Fe2 octahedra. In the thirteenth O site, O(13) is bonded to one Li(10), one Li(5), one Li(7), one Fe(1), one Fe(4), and one Fe(6) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(11)Li4Fe2 octahedra,  an edgeedge with one O(15)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, and  an edgeedge with one O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Li(1), one Li(6), one Li(8), one Li(9), one Fe(2), and one Fe(5) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(3), one Li(4), one Li(9), one Fe(4), and one Fe(6) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(12)Li3Fe3 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, edges with two equivalent O(11)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Li(4), one Li(6), one Li(8), one Li(9), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Li5Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.839
_cell_length_c   9.904
_cell_angle_alpha   89.918
_cell_angle_beta   91.003
_cell_angle_gamma   119.675
_symmetry_Int_Tables_number   1
_cell_volume   291.908
_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  0.636  0.813  0.050  1.0
  Li  Li1  1  0.316  0.640  0.534  1.0
  Li  Li2  1  0.315  0.654  0.282  1.0
  Li  Li3  1  0.142  0.316  0.047  1.0
  Li  Li4  1  0.817  0.143  0.551  1.0
  Li  Li5  1  0.139  0.818  0.049  1.0
  Li  Li6  1  0.816  0.636  0.550  1.0
  Li  Li7  1  0.656  0.315  0.782  1.0
  Li  Li8  1  0.640  0.325  0.033  1.0
  Li  Li9  1  0.314  0.140  0.549  1.0
  Fe  Fe10  1  0.814  0.154  0.287  1.0
  Fe  Fe11  1  0.156  0.814  0.788  1.0
  Fe  Fe12  1  0.156  0.316  0.787  1.0
  Fe  Fe13  1  0.316  0.154  0.287  1.0
  Fe  Fe14  1  0.655  0.814  0.787  1.0
  Fe  Fe15  1  0.815  0.653  0.288  1.0
  O  O16  1  0.987  0.975  0.667  1.0
  O  O17  1  0.666  0.823  0.394  1.0
  O  O18  1  0.476  0.488  0.678  1.0
  O  O19  1  0.321  0.653  0.910  1.0
  O  O20  1  0.139  0.305  0.397  1.0
  O  O21  1  0.487  0.961  0.674  1.0
  O  O22  1  0.003  0.476  0.675  1.0
  O  O23  1  0.832  0.144  0.892  1.0
  O  O24  1  0.134  0.817  0.396  1.0
  O  O25  1  0.960  0.482  0.176  1.0
  O  O26  1  0.491  0.005  0.174  1.0
  O  O27  1  0.982  0.991  0.168  1.0
  O  O28  1  0.646  0.314  0.410  1.0
  O  O29  1  0.819  0.666  0.897  1.0
  O  O30  1  0.496  0.488  0.176  1.0
  O  O31  1  0.308  0.156  0.897  1.0
[/CIF]
.
The material described by Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(14), one O(15), one O(4), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Li(8)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(15), one O(2), one O(5), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(15), one O(16), one O(4), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(2), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the sixth Li site, Li(6) is bonded to one O(10), one O(11), one O(12), one O(14), one O(16), and one O(4) atom to form LiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the seventh Li site, Li(7) is bonded to one O(1), one O(13), one O(2), one O(3), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with two equivalent Li(10)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the eighth Li site, Li(8) is bonded to one O(14), one O(16), one O(3), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-53°. In the ninth Li site, Li(9) is bonded to one O(10), one O(11), one O(14), one O(15), one O(16), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and  a faceface with one Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-52°. In the tenth Li site, Li(10) is bonded to one O(1), one O(13), one O(3), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(2), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-50°. In the second Fe site, Fe(2) is bonded to one O(1), one O(14), one O(16), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with three equivalent Li(7)O6 octahedra,  an edgeedge with one Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-50°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(13), one O(15), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and  a faceface with one Li(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(14), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with three equivalent Li(10)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-52°. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(10)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and  a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(10), one Li(5), one Li(7), one Fe(2), one Fe(3), and one Fe(5) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(4)Li3Fe3 pentagonal pyramids, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, and edges with two equivalent O(7)Li4Fe2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(5), one Li(7), one Fe(1), and one Fe(6) atom. In the third O site, O(3) is bonded to one Li(10), one Li(2), one Li(7), one Li(8), one Fe(3), and one Fe(5) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(6), one Fe(2), one Fe(3), and one Fe(5) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(11)Li4Fe2 octahedra,  an edgeedge with one O(15)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, and  an edgeedge with one O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(10), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(4) atom. In the sixth O site, O(6) is bonded to one Li(10), one Li(2), one Li(5), one Li(8), one Fe(2), and one Fe(5) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Li(5), one Li(7), one Li(8), one Fe(2), and one Fe(3) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(8), one Li(9), one Fe(3), and one Fe(5) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(10), one Li(2), one Li(3), one Li(7), one Fe(4), and one Fe(6) atom. In the tenth O site, O(10) is bonded to one Li(3), one Li(4), one Li(6), one Li(9), one Fe(1), and one Fe(6) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(12)Li3Fe3 octahedra, edges with two equivalent O(11)Li4Fe2 octahedra, edges with two equivalent O(15)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Li(6), one Li(9), one Fe(1), and one Fe(4) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(12)Li3Fe3 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, edges with two equivalent O(15)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Li(6), one Fe(1), one Fe(4), and one Fe(6) atom to form OLi3Fe3 octahedra that share corners with three equivalent O(13)Li3Fe3 pentagonal pyramids, corners with three equivalent O(4)Li3Fe3 pentagonal pyramids, edges with two equivalent O(10)Li4Fe2 octahedra, edges with two equivalent O(11)Li4Fe2 octahedra, and edges with two equivalent O(15)Li4Fe2 octahedra. In the thirteenth O site, O(13) is bonded to one Li(10), one Li(5), one Li(7), one Fe(1), one Fe(4), and one Fe(6) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(12)Li3Fe3 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(11)Li4Fe2 octahedra,  an edgeedge with one O(15)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe2 octahedra,  an edgeedge with one O(6)Li4Fe2 octahedra, and  an edgeedge with one O(7)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded in a 6-coordinate geometry to one Li(1), one Li(6), one Li(8), one Li(9), one Fe(2), and one Fe(5) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(3), one Li(4), one Li(9), one Fe(4), and one Fe(6) atom to form OLi4Fe2 octahedra that share edges with two equivalent O(12)Li3Fe3 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, edges with two equivalent O(11)Li4Fe2 octahedra,  an edgeedge with one O(13)Li3Fe3 pentagonal pyramid, and  an edgeedge with one O(4)Li3Fe3 pentagonal pyramid. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Li(4), one Li(6), one Li(8), one Li(9), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Li5Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   5.839
_cell_length_c   9.904
_cell_angle_alpha   89.918
_cell_angle_beta   91.003
_cell_angle_gamma   119.675
_symmetry_Int_Tables_number   1
_cell_volume   291.908
_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  0.636  0.813  0.050  1.0
  Li  Li1  1  0.316  0.640  0.534  1.0
  Li  Li2  1  0.315  0.654  0.282  1.0
  Li  Li3  1  0.142  0.316  0.047  1.0
  Li  Li4  1  0.817  0.143  0.551  1.0
  Li  Li5  1  0.139  0.818  0.049  1.0
  Li  Li6  1  0.816  0.636  0.550  1.0
  Li  Li7  1  0.656  0.315  0.782  1.0
  Li  Li8  1  0.640  0.325  0.033  1.0
  Li  Li9  1  0.314  0.140  0.549  1.0
  Fe  Fe10  1  0.814  0.154  0.287  1.0
  Fe  Fe11  1  0.156  0.814  0.788  1.0
  Fe  Fe12  1  0.156  0.316  0.787  1.0
  Fe  Fe13  1  0.316  0.154  0.287  1.0
  Fe  Fe14  1  0.655  0.814  0.787  1.0
  Fe  Fe15  1  0.815  0.653  0.288  1.0
  O  O16  1  0.987  0.975  0.667  1.0
  O  O17  1  0.666  0.823  0.394  1.0
  O  O18  1  0.476  0.488  0.678  1.0
  O  O19  1  0.321  0.653  0.910  1.0
  O  O20  1  0.139  0.305  0.397  1.0
  O  O21  1  0.487  0.961  0.674  1.0
  O  O22  1  0.003  0.476  0.675  1.0
  O  O23  1  0.832  0.144  0.892  1.0
  O  O24  1  0.134  0.817  0.396  1.0
  O  O25  1  0.960  0.482  0.176  1.0
  O  O26  1  0.491  0.005  0.174  1.0
  O  O27  1  0.982  0.991  0.168  1.0
  O  O28  1  0.646  0.314  0.410  1.0
  O  O29  1  0.819  0.666  0.897  1.0
  O  O30  1  0.496  0.488  0.176  1.0
  O  O31  1  0.308  0.156  0.897  1.0
[/CIF]
.