The material structure described by Li4Fe2O5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the third Li site, Li(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form distorted OLi4Fe trigonal bipyramids that share corners with three equivalent O(3)Li5Fe octahedra, corners with three equivalent O(2)Li3Fe2 trigonal bipyramids, corners with two equivalent O(5)LiFe3 trigonal pyramids,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-62°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), and two equivalent Fe(1) atoms to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(3)Li5Fe octahedra, corners with two equivalent O(2)Li3Fe2 trigonal bipyramids, corners with three equivalent O(1)Li4Fe trigonal bipyramids, corners with three equivalent O(5)LiFe3 trigonal pyramids,  an edgeedge with one O(3)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(4), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid, corners with three equivalent O(1)Li4Fe trigonal bipyramids,  a cornercorner with one O(5)LiFe3 trigonal pyramid, edges with two equivalent O(3)Li5Fe octahedra,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(5)LiFe3 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded to one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(3)Li5Fe octahedra, corners with two equivalent O(1)Li4Fe trigonal bipyramids, corners with three equivalent O(2)Li3Fe2 trigonal bipyramids, corners with two equivalent O(5)LiFe3 trigonal pyramids, and  an edgeedge with one O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles are 67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   7.764
_cell_length_c   12.097
_cell_angle_alpha   64.891
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   475.474
_cell_formula_units_Z   4
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  0.937  0.170  0.987  1.0
  Li  Li1  1  0.549  0.699  0.980  1.0
  Li  Li2  1  0.107  0.576  0.897  1.0
  Li  Li3  1  0.433  0.143  0.885  1.0
  Li  Li4  1  0.607  0.424  0.603  1.0
  Li  Li5  1  0.933  0.857  0.615  1.0
  Li  Li6  1  0.437  0.830  0.513  1.0
  Li  Li7  1  0.951  0.699  0.480  1.0
  Li  Li8  1  0.049  0.301  0.520  1.0
  Li  Li9  1  0.563  0.170  0.487  1.0
  Li  Li10  1  0.067  0.143  0.385  1.0
  Li  Li11  1  0.393  0.576  0.397  1.0
  Li  Li12  1  0.567  0.857  0.115  1.0
  Li  Li13  1  0.893  0.424  0.103  1.0
  Li  Li14  1  0.451  0.301  0.020  1.0
  Li  Li15  1  0.063  0.830  0.013  1.0
  Fe  Fe16  1  0.629  0.560  0.801  1.0
  Fe  Fe17  1  0.129  0.440  0.699  1.0
  Fe  Fe18  1  0.783  0.004  0.795  1.0
  Fe  Fe19  1  0.283  0.996  0.705  1.0
  Fe  Fe20  1  0.717  0.004  0.295  1.0
  Fe  Fe21  1  0.217  0.996  0.205  1.0
  Fe  Fe22  1  0.871  0.560  0.301  1.0
  Fe  Fe23  1  0.371  0.440  0.199  1.0
  O  O24  1  0.780  0.419  0.950  1.0
  O  O25  1  0.321  0.420  0.838  1.0
  O  O26  1  0.748  0.973  0.959  1.0
  O  O27  1  0.020  0.826  0.785  1.0
  O  O28  1  0.533  0.798  0.799  1.0
  O  O29  1  0.821  0.580  0.662  1.0
  O  O30  1  0.033  0.202  0.701  1.0
  O  O31  1  0.520  0.174  0.715  1.0
  O  O32  1  0.280  0.581  0.550  1.0
  O  O33  1  0.248  0.027  0.541  1.0
  O  O34  1  0.752  0.973  0.459  1.0
  O  O35  1  0.720  0.419  0.450  1.0
  O  O36  1  0.480  0.826  0.285  1.0
  O  O37  1  0.967  0.798  0.299  1.0
  O  O38  1  0.179  0.420  0.338  1.0
  O  O39  1  0.467  0.202  0.201  1.0
  O  O40  1  0.980  0.174  0.215  1.0
  O  O41  1  0.252  0.027  0.041  1.0
  O  O42  1  0.679  0.580  0.162  1.0
  O  O43  1  0.220  0.581  0.050  1.0
[/CIF]
.
The material structure described by Li4Fe2O5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. In the third Li site, Li(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(4), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form distorted OLi4Fe trigonal bipyramids that share corners with three equivalent O(3)Li5Fe octahedra, corners with three equivalent O(2)Li3Fe2 trigonal bipyramids, corners with two equivalent O(5)LiFe3 trigonal pyramids,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-62°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(4), and two equivalent Fe(1) atoms to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(3)Li5Fe octahedra, corners with two equivalent O(2)Li3Fe2 trigonal bipyramids, corners with three equivalent O(1)Li4Fe trigonal bipyramids, corners with three equivalent O(5)LiFe3 trigonal pyramids,  an edgeedge with one O(3)Li5Fe octahedra, and  an edgeedge with one O(1)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(4), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid, corners with three equivalent O(1)Li4Fe trigonal bipyramids,  a cornercorner with one O(5)LiFe3 trigonal pyramid, edges with two equivalent O(3)Li5Fe octahedra,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(5)LiFe3 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), and two equivalent Fe(2) atoms. In the fifth O site, O(5) is bonded to one Li(2), one Fe(1), and two equivalent Fe(2) atoms to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(3)Li5Fe octahedra, corners with two equivalent O(1)Li4Fe trigonal bipyramids, corners with three equivalent O(2)Li3Fe2 trigonal bipyramids, corners with two equivalent O(5)LiFe3 trigonal pyramids, and  an edgeedge with one O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles are 67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.591
_cell_length_b   7.764
_cell_length_c   12.097
_cell_angle_alpha   64.891
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   475.474
_cell_formula_units_Z   4
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  0.937  0.170  0.987  1.0
  Li  Li1  1  0.549  0.699  0.980  1.0
  Li  Li2  1  0.107  0.576  0.897  1.0
  Li  Li3  1  0.433  0.143  0.885  1.0
  Li  Li4  1  0.607  0.424  0.603  1.0
  Li  Li5  1  0.933  0.857  0.615  1.0
  Li  Li6  1  0.437  0.830  0.513  1.0
  Li  Li7  1  0.951  0.699  0.480  1.0
  Li  Li8  1  0.049  0.301  0.520  1.0
  Li  Li9  1  0.563  0.170  0.487  1.0
  Li  Li10  1  0.067  0.143  0.385  1.0
  Li  Li11  1  0.393  0.576  0.397  1.0
  Li  Li12  1  0.567  0.857  0.115  1.0
  Li  Li13  1  0.893  0.424  0.103  1.0
  Li  Li14  1  0.451  0.301  0.020  1.0
  Li  Li15  1  0.063  0.830  0.013  1.0
  Fe  Fe16  1  0.629  0.560  0.801  1.0
  Fe  Fe17  1  0.129  0.440  0.699  1.0
  Fe  Fe18  1  0.783  0.004  0.795  1.0
  Fe  Fe19  1  0.283  0.996  0.705  1.0
  Fe  Fe20  1  0.717  0.004  0.295  1.0
  Fe  Fe21  1  0.217  0.996  0.205  1.0
  Fe  Fe22  1  0.871  0.560  0.301  1.0
  Fe  Fe23  1  0.371  0.440  0.199  1.0
  O  O24  1  0.780  0.419  0.950  1.0
  O  O25  1  0.321  0.420  0.838  1.0
  O  O26  1  0.748  0.973  0.959  1.0
  O  O27  1  0.020  0.826  0.785  1.0
  O  O28  1  0.533  0.798  0.799  1.0
  O  O29  1  0.821  0.580  0.662  1.0
  O  O30  1  0.033  0.202  0.701  1.0
  O  O31  1  0.520  0.174  0.715  1.0
  O  O32  1  0.280  0.581  0.550  1.0
  O  O33  1  0.248  0.027  0.541  1.0
  O  O34  1  0.752  0.973  0.459  1.0
  O  O35  1  0.720  0.419  0.450  1.0
  O  O36  1  0.480  0.826  0.285  1.0
  O  O37  1  0.967  0.798  0.299  1.0
  O  O38  1  0.179  0.420  0.338  1.0
  O  O39  1  0.467  0.202  0.201  1.0
  O  O40  1  0.980  0.174  0.215  1.0
  O  O41  1  0.252  0.027  0.041  1.0
  O  O42  1  0.679  0.580  0.162  1.0
  O  O43  1  0.220  0.581  0.050  1.0
[/CIF]
.