The structure described by Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted 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(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. 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(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), 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(5)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted 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(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. In the fifth Li site, Li(5) 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 LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), 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(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(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six 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(4), one Li(5), one Fe(1), and one Fe(2) atom. In the third O site, O(3) 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 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, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent O(1)Li3Fe3 octahedra, 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. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), 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(7)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), and one Fe(2) 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, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   5.814
_cell_length_c   5.826
_cell_angle_alpha   60.640
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.299
_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  0.052  0.836  0.821  1.0
  Li  Li1  1  0.534  0.658  0.671  1.0
  Li  Li2  1  0.281  0.670  0.660  1.0
  Li  Li3  1  0.047  0.339  0.821  1.0
  Li  Li4  1  0.549  0.162  0.672  1.0
  Li  Li5  1  0.049  0.838  0.328  1.0
  Li  Li6  1  0.547  0.661  0.179  1.0
  Li  Li7  1  0.781  0.330  0.340  1.0
  Li  Li8  1  0.034  0.342  0.329  1.0
  Li  Li9  1  0.552  0.164  0.179  1.0
  Fe  Fe10  1  0.288  0.170  0.659  1.0
  Fe  Fe11  1  0.788  0.830  0.341  1.0
  Fe  Fe12  1  0.787  0.332  0.838  1.0
  Fe  Fe13  1  0.287  0.170  0.162  1.0
  Fe  Fe14  1  0.787  0.830  0.838  1.0
  Fe  Fe15  1  0.287  0.668  0.162  1.0
  O  O16  1  0.667  0.994  0.000  1.0
  O  O17  1  0.394  0.839  0.839  1.0
  O  O18  1  0.675  0.495  0.987  1.0
  O  O19  1  0.909  0.669  0.676  1.0
  O  O20  1  0.396  0.320  0.826  1.0
  O  O21  1  0.674  0.977  0.505  1.0
  O  O22  1  0.677  0.501  0.518  1.0
  O  O23  1  0.896  0.170  0.688  1.0
  O  O24  1  0.396  0.830  0.312  1.0
  O  O25  1  0.177  0.499  0.482  1.0
  O  O26  1  0.174  0.023  0.495  1.0
  O  O27  1  0.167  0.006  1.000  1.0
  O  O28  1  0.409  0.331  0.324  1.0
  O  O29  1  0.896  0.680  0.174  1.0
  O  O30  1  0.175  0.505  0.013  1.0
  O  O31  1  0.894  0.161  0.161  1.0
[/CIF]
.
The structure described by Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted 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(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. 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(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), 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(5)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-54°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted 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(3)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. In the fifth Li site, Li(5) 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 LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-49°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) 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 two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-51°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), 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(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(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-51°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi3Fe3 octahedra that share corners with six 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(4), one Li(5), one Fe(1), and one Fe(2) atom. In the third O site, O(3) 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 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, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent O(1)Li3Fe3 octahedra, 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. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Fe(1), 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(7)Li4Fe2 octahedra, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), and one Fe(2) 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, and edges with two equivalent O(4)Li3Fe3 pentagonal pyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.902
_cell_length_b   5.814
_cell_length_c   5.826
_cell_angle_alpha   60.640
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.299
_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  0.052  0.836  0.821  1.0
  Li  Li1  1  0.534  0.658  0.671  1.0
  Li  Li2  1  0.281  0.670  0.660  1.0
  Li  Li3  1  0.047  0.339  0.821  1.0
  Li  Li4  1  0.549  0.162  0.672  1.0
  Li  Li5  1  0.049  0.838  0.328  1.0
  Li  Li6  1  0.547  0.661  0.179  1.0
  Li  Li7  1  0.781  0.330  0.340  1.0
  Li  Li8  1  0.034  0.342  0.329  1.0
  Li  Li9  1  0.552  0.164  0.179  1.0
  Fe  Fe10  1  0.288  0.170  0.659  1.0
  Fe  Fe11  1  0.788  0.830  0.341  1.0
  Fe  Fe12  1  0.787  0.332  0.838  1.0
  Fe  Fe13  1  0.287  0.170  0.162  1.0
  Fe  Fe14  1  0.787  0.830  0.838  1.0
  Fe  Fe15  1  0.287  0.668  0.162  1.0
  O  O16  1  0.667  0.994  0.000  1.0
  O  O17  1  0.394  0.839  0.839  1.0
  O  O18  1  0.675  0.495  0.987  1.0
  O  O19  1  0.909  0.669  0.676  1.0
  O  O20  1  0.396  0.320  0.826  1.0
  O  O21  1  0.674  0.977  0.505  1.0
  O  O22  1  0.677  0.501  0.518  1.0
  O  O23  1  0.896  0.170  0.688  1.0
  O  O24  1  0.396  0.830  0.312  1.0
  O  O25  1  0.177  0.499  0.482  1.0
  O  O26  1  0.174  0.023  0.495  1.0
  O  O27  1  0.167  0.006  1.000  1.0
  O  O28  1  0.409  0.331  0.324  1.0
  O  O29  1  0.896  0.680  0.174  1.0
  O  O30  1  0.175  0.505  0.013  1.0
  O  O31  1  0.894  0.161  0.161  1.0
[/CIF]
.