The material structure described by Li5FeO4 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Fe(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. 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 in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid and edges with two equivalent Li(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li5Fe octahedra, corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  an edgeedge with one O(1)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with three equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 15-63°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), two equivalent Li(2), and one Fe(1) atom to form OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with two equivalent O(3)Li5Fe octahedra, corners with four equivalent O(4)Li3Fe tetrahedra, edges with two equivalent O(1)Li5Fe octahedra, and edges with two equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 13-70°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Fe(1) atom to form distorted OLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with two equivalent O(4)Li3Fe tetrahedra,  an edgeedge with one O(3)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with three equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 13-64°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(5), and one Fe(1) atom to form OLi3Fe tetrahedra that share  a cornercorner with one O(1)Li5Fe octahedra, corners with two equivalent O(3)Li5Fe octahedra, corners with four equivalent O(2)Li5Fe octahedra, and corners with two equivalent O(4)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 53-74°. is represented by the CIF file [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.563
_cell_length_b   5.245
_cell_length_c   8.562
_cell_angle_alpha   74.499
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.843
_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  0.955  0.250  0.961  1.0
  Li  Li1  1  0.545  0.750  0.961  1.0
  Li  Li2  1  0.187  0.158  0.142  1.0
  Li  Li3  1  0.313  0.658  0.142  1.0
  Li  Li4  1  0.679  0.998  0.152  1.0
  Li  Li5  1  0.821  0.498  0.152  1.0
  Li  Li6  1  0.074  0.425  0.345  1.0
  Li  Li7  1  0.426  0.925  0.345  1.0
  Li  Li8  1  0.803  0.120  0.537  1.0
  Li  Li9  1  0.303  0.380  0.463  1.0
  Li  Li10  1  0.697  0.620  0.537  1.0
  Li  Li11  1  0.197  0.880  0.463  1.0
  Li  Li12  1  0.574  0.075  0.655  1.0
  Li  Li13  1  0.926  0.575  0.655  1.0
  Li  Li14  1  0.179  0.502  0.848  1.0
  Li  Li15  1  0.321  0.002  0.848  1.0
  Li  Li16  1  0.687  0.342  0.858  1.0
  Li  Li17  1  0.813  0.842  0.858  1.0
  Li  Li18  1  0.455  0.250  0.039  1.0
  Li  Li19  1  0.045  0.750  0.039  1.0
  Fe  Fe20  1  0.547  0.443  0.268  1.0
  Fe  Fe21  1  0.953  0.943  0.268  1.0
  Fe  Fe22  1  0.047  0.057  0.732  1.0
  Fe  Fe23  1  0.453  0.557  0.732  1.0
  O  O24  1  0.648  0.372  0.089  1.0
  O  O25  1  0.852  0.872  0.089  1.0
  O  O26  1  0.363  0.288  0.259  1.0
  O  O27  1  0.995  0.311  0.176  1.0
  O  O28  1  0.137  0.788  0.259  1.0
  O  O29  1  0.505  0.811  0.176  1.0
  O  O30  1  0.637  0.320  0.466  1.0
  O  O31  1  0.863  0.820  0.466  1.0
  O  O32  1  0.137  0.180  0.534  1.0
  O  O33  1  0.363  0.680  0.534  1.0
  O  O34  1  0.495  0.189  0.824  1.0
  O  O35  1  0.863  0.212  0.741  1.0
  O  O36  1  0.005  0.689  0.824  1.0
  O  O37  1  0.637  0.712  0.741  1.0
  O  O38  1  0.148  0.128  0.911  1.0
  O  O39  1  0.352  0.628  0.911  1.0
[/CIF]
.
The material structure described by Li5FeO4 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O4 tetrahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Fe(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. 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 in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O5 square pyramid and edges with two equivalent Li(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(2)Li5Fe octahedra, corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent O(3)Li5Fe octahedra,  a cornercorner with one O(4)Li3Fe tetrahedra,  an edgeedge with one O(1)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with three equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 15-63°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Li(5), two equivalent Li(2), and one Fe(1) atom to form OLi5Fe octahedra that share  a cornercorner with one O(1)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with two equivalent O(3)Li5Fe octahedra, corners with four equivalent O(4)Li3Fe tetrahedra, edges with two equivalent O(1)Li5Fe octahedra, and edges with two equivalent O(3)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 13-70°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Fe(1) atom to form distorted OLi5Fe octahedra that share corners with two equivalent O(1)Li5Fe octahedra, corners with two equivalent O(2)Li5Fe octahedra, corners with two equivalent O(4)Li3Fe tetrahedra,  an edgeedge with one O(3)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, and edges with three equivalent O(1)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 13-64°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(5), and one Fe(1) atom to form OLi3Fe tetrahedra that share  a cornercorner with one O(1)Li5Fe octahedra, corners with two equivalent O(3)Li5Fe octahedra, corners with four equivalent O(2)Li5Fe octahedra, and corners with two equivalent O(4)Li3Fe tetrahedra. The corner-sharing octahedral tilt angles range from 53-74°. is represented by the CIF file [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.563
_cell_length_b   5.245
_cell_length_c   8.562
_cell_angle_alpha   74.499
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   413.843
_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  0.955  0.250  0.961  1.0
  Li  Li1  1  0.545  0.750  0.961  1.0
  Li  Li2  1  0.187  0.158  0.142  1.0
  Li  Li3  1  0.313  0.658  0.142  1.0
  Li  Li4  1  0.679  0.998  0.152  1.0
  Li  Li5  1  0.821  0.498  0.152  1.0
  Li  Li6  1  0.074  0.425  0.345  1.0
  Li  Li7  1  0.426  0.925  0.345  1.0
  Li  Li8  1  0.803  0.120  0.537  1.0
  Li  Li9  1  0.303  0.380  0.463  1.0
  Li  Li10  1  0.697  0.620  0.537  1.0
  Li  Li11  1  0.197  0.880  0.463  1.0
  Li  Li12  1  0.574  0.075  0.655  1.0
  Li  Li13  1  0.926  0.575  0.655  1.0
  Li  Li14  1  0.179  0.502  0.848  1.0
  Li  Li15  1  0.321  0.002  0.848  1.0
  Li  Li16  1  0.687  0.342  0.858  1.0
  Li  Li17  1  0.813  0.842  0.858  1.0
  Li  Li18  1  0.455  0.250  0.039  1.0
  Li  Li19  1  0.045  0.750  0.039  1.0
  Fe  Fe20  1  0.547  0.443  0.268  1.0
  Fe  Fe21  1  0.953  0.943  0.268  1.0
  Fe  Fe22  1  0.047  0.057  0.732  1.0
  Fe  Fe23  1  0.453  0.557  0.732  1.0
  O  O24  1  0.648  0.372  0.089  1.0
  O  O25  1  0.852  0.872  0.089  1.0
  O  O26  1  0.363  0.288  0.259  1.0
  O  O27  1  0.995  0.311  0.176  1.0
  O  O28  1  0.137  0.788  0.259  1.0
  O  O29  1  0.505  0.811  0.176  1.0
  O  O30  1  0.637  0.320  0.466  1.0
  O  O31  1  0.863  0.820  0.466  1.0
  O  O32  1  0.137  0.180  0.534  1.0
  O  O33  1  0.363  0.680  0.534  1.0
  O  O34  1  0.495  0.189  0.824  1.0
  O  O35  1  0.863  0.212  0.741  1.0
  O  O36  1  0.005  0.689  0.824  1.0
  O  O37  1  0.637  0.712  0.741  1.0
  O  O38  1  0.148  0.128  0.911  1.0
  O  O39  1  0.352  0.628  0.911  1.0
[/CIF]
.