The material described by Li5FeO4 is Ilmenite-like structured and 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(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. 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 corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 56-70°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 56-70°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), two equivalent Li(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.825
_cell_length_b   5.536
_cell_length_c   11.223
_cell_angle_alpha   73.783
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.153
_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  0.285  0.617  0.786  1.0
  Li  Li1  1  0.529  0.639  0.578  1.0
  Li  Li2  1  0.253  0.321  0.163  1.0
  Li  Li3  1  0.479  0.366  0.937  1.0
  Li  Li4  1  0.979  0.634  0.563  1.0
  Li  Li5  1  0.971  0.096  0.298  1.0
  Li  Li6  1  0.029  0.361  0.922  1.0
  Li  Li7  1  0.785  0.383  0.714  1.0
  Li  Li8  1  0.471  0.904  0.202  1.0
  Li  Li9  1  0.753  0.679  0.337  1.0
  Li  Li10  1  0.247  0.321  0.663  1.0
  Li  Li11  1  0.529  0.096  0.798  1.0
  Li  Li12  1  0.215  0.617  0.286  1.0
  Li  Li13  1  0.971  0.639  0.078  1.0
  Li  Li14  1  0.029  0.904  0.702  1.0
  Li  Li15  1  0.021  0.366  0.437  1.0
  Li  Li16  1  0.521  0.634  0.063  1.0
  Li  Li17  1  0.747  0.679  0.837  1.0
  Li  Li18  1  0.471  0.361  0.422  1.0
  Li  Li19  1  0.715  0.383  0.214  1.0
  Fe  Fe20  1  0.256  0.890  0.439  1.0
  Fe  Fe21  1  0.756  0.110  0.061  1.0
  Fe  Fe22  1  0.244  0.890  0.939  1.0
  Fe  Fe23  1  0.744  0.110  0.561  1.0
  O  O24  1  0.241  0.730  0.614  1.0
  O  O25  1  0.771  0.759  0.646  1.0
  O  O26  1  0.525  0.256  0.115  1.0
  O  O27  1  0.966  0.272  0.120  1.0
  O  O28  1  0.271  0.241  0.854  1.0
  O  O29  1  0.741  0.270  0.886  1.0
  O  O30  1  0.466  0.728  0.380  1.0
  O  O31  1  0.025  0.744  0.385  1.0
  O  O32  1  0.975  0.256  0.615  1.0
  O  O33  1  0.534  0.272  0.620  1.0
  O  O34  1  0.259  0.730  0.114  1.0
  O  O35  1  0.729  0.759  0.146  1.0
  O  O36  1  0.034  0.728  0.880  1.0
  O  O37  1  0.475  0.744  0.885  1.0
  O  O38  1  0.229  0.241  0.354  1.0
  O  O39  1  0.759  0.270  0.386  1.0
[/CIF]
.
The material described by Li5FeO4 is Ilmenite-like structured and 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(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. 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 corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with four equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 56-70°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedral tilt angles range from 56-70°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), two equivalent Li(2), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.825
_cell_length_b   5.536
_cell_length_c   11.223
_cell_angle_alpha   73.783
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   407.153
_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  0.285  0.617  0.786  1.0
  Li  Li1  1  0.529  0.639  0.578  1.0
  Li  Li2  1  0.253  0.321  0.163  1.0
  Li  Li3  1  0.479  0.366  0.937  1.0
  Li  Li4  1  0.979  0.634  0.563  1.0
  Li  Li5  1  0.971  0.096  0.298  1.0
  Li  Li6  1  0.029  0.361  0.922  1.0
  Li  Li7  1  0.785  0.383  0.714  1.0
  Li  Li8  1  0.471  0.904  0.202  1.0
  Li  Li9  1  0.753  0.679  0.337  1.0
  Li  Li10  1  0.247  0.321  0.663  1.0
  Li  Li11  1  0.529  0.096  0.798  1.0
  Li  Li12  1  0.215  0.617  0.286  1.0
  Li  Li13  1  0.971  0.639  0.078  1.0
  Li  Li14  1  0.029  0.904  0.702  1.0
  Li  Li15  1  0.021  0.366  0.437  1.0
  Li  Li16  1  0.521  0.634  0.063  1.0
  Li  Li17  1  0.747  0.679  0.837  1.0
  Li  Li18  1  0.471  0.361  0.422  1.0
  Li  Li19  1  0.715  0.383  0.214  1.0
  Fe  Fe20  1  0.256  0.890  0.439  1.0
  Fe  Fe21  1  0.756  0.110  0.061  1.0
  Fe  Fe22  1  0.244  0.890  0.939  1.0
  Fe  Fe23  1  0.744  0.110  0.561  1.0
  O  O24  1  0.241  0.730  0.614  1.0
  O  O25  1  0.771  0.759  0.646  1.0
  O  O26  1  0.525  0.256  0.115  1.0
  O  O27  1  0.966  0.272  0.120  1.0
  O  O28  1  0.271  0.241  0.854  1.0
  O  O29  1  0.741  0.270  0.886  1.0
  O  O30  1  0.466  0.728  0.380  1.0
  O  O31  1  0.025  0.744  0.385  1.0
  O  O32  1  0.975  0.256  0.615  1.0
  O  O33  1  0.534  0.272  0.620  1.0
  O  O34  1  0.259  0.730  0.114  1.0
  O  O35  1  0.729  0.759  0.146  1.0
  O  O36  1  0.034  0.728  0.880  1.0
  O  O37  1  0.475  0.744  0.885  1.0
  O  O38  1  0.229  0.241  0.354  1.0
  O  O39  1  0.759  0.270  0.386  1.0
[/CIF]
.