The compound described by Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(15), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid,  a cornercorner with one O(9)LiTiFe2 trigonal pyramid, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with two equivalent O(12)LiTiFe2 trigonal pyramids,  an edgeedge with one O(5)LiTiFe2 trigonal pyramid,  an edgeedge with one O(7)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(9)LiTiFe2 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Li(4), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(12)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid, corners with two equivalent O(1)LiFe3 trigonal pyramids, corners with two equivalent O(9)LiTiFe2 trigonal pyramids,  an edgeedge with one O(12)LiTiFe2 trigonal pyramid,  an edgeedge with one O(14)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(16)LiTiFe2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Fe(4), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(12)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one O(7)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(9)LiTiFe2 trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(1), and one Fe(5) atom. In the seventh O site, O(7) is bonded to one Li(2), one Ti(1), one Fe(2), and one Fe(4) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(12)LiTiFe2 trigonal pyramid,  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one O(5)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(9)LiTiFe2 trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(3), and one Fe(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Ti(1), one Fe(2), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with two equivalent O(12)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one O(5)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(7)LiTiFe2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Ti(2), one Fe(1), and one Fe(3) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Ti(1), one Fe(1), and one Fe(3) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(4), one Ti(2), one Fe(2), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid, corners with two equivalent O(1)LiFe3 trigonal pyramids, corners with two equivalent O(9)LiTiFe2 trigonal pyramids,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(14)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(16)LiTiFe2 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(3), and one Fe(4) atom. In the fourteenth O site, O(14) is bonded to one Li(3), one Ti(2), one Fe(2), and one Fe(5) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid,  a cornercorner with one O(9)LiTiFe2 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(12)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(16)LiTiFe2 trigonal pyramid. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(1), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Ti(2), one Fe(5), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  a cornercorner with one O(9)LiTiFe2 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(12)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(14)LiTiFe2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.964
_cell_length_b   5.972
_cell_length_c   5.984
_cell_angle_alpha   119.409
_cell_angle_beta   90.841
_cell_angle_gamma   119.416
_symmetry_Int_Tables_number   1
_cell_volume   152.253
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.000  1.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  1.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.878  0.256  0.131  1.0
  Li  Li4  1  0.122  0.744  0.870  1.0
  O  O5  1  0.739  0.530  0.272  1.0
  O  O6  1  0.261  0.469  0.728  1.0
  O  O7  1  0.733  0.983  0.718  1.0
  O  O8  1  0.289  0.534  0.267  1.0
  O  O9  1  0.742  0.982  0.270  1.0
  O  O10  1  0.258  0.017  0.730  1.0
  O  O11  1  0.711  0.467  0.733  1.0
  O  O12  1  0.267  0.017  0.282  1.0
  Ti  Ti13  1  0.501  0.001  0.500  1.0
[/CIF]
.
The compound described by Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(6), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Li site, Li(2) is bonded to one O(10), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(15), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(13), one O(15), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(12), one O(14), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(13), one O(15), one O(3), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(16), one O(2), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid,  a cornercorner with one O(9)LiTiFe2 trigonal pyramid, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with two equivalent O(12)LiTiFe2 trigonal pyramids,  an edgeedge with one O(5)LiTiFe2 trigonal pyramid,  an edgeedge with one O(7)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(9)LiTiFe2 trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(5) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Fe(1), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Li(4), one Fe(2), one Fe(5), and one Fe(6) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(12)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid, corners with two equivalent O(1)LiFe3 trigonal pyramids, corners with two equivalent O(9)LiTiFe2 trigonal pyramids,  an edgeedge with one O(12)LiTiFe2 trigonal pyramid,  an edgeedge with one O(14)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(16)LiTiFe2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Fe(4), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(12)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one O(7)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(9)LiTiFe2 trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(1), and one Fe(5) atom. In the seventh O site, O(7) is bonded to one Li(2), one Ti(1), one Fe(2), and one Fe(4) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(12)LiTiFe2 trigonal pyramid,  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one O(5)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(9)LiTiFe2 trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one Fe(3), and one Fe(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Ti(1), one Fe(2), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with two equivalent O(12)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid,  an edgeedge with one O(5)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(7)LiTiFe2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Ti(2), one Fe(1), and one Fe(3) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(3), one Ti(1), one Fe(1), and one Fe(3) atom to form distorted corner-sharing OLiTiFe2 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(4), one Ti(2), one Fe(2), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid, corners with two equivalent O(1)LiFe3 trigonal pyramids, corners with two equivalent O(9)LiTiFe2 trigonal pyramids,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(14)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(16)LiTiFe2 trigonal pyramid. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(3), and one Fe(4) atom. In the fourteenth O site, O(14) is bonded to one Li(3), one Ti(2), one Fe(2), and one Fe(5) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(16)LiTiFe2 trigonal pyramid,  a cornercorner with one O(7)LiTiFe2 trigonal pyramid,  a cornercorner with one O(9)LiTiFe2 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(12)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(16)LiTiFe2 trigonal pyramid. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(1), one Fe(1), and one Fe(4) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Ti(2), one Fe(5), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(1)LiFe3 trigonal pyramid,  a cornercorner with one O(10)LiTiFe2 trigonal pyramid,  a cornercorner with one O(11)LiTiFe2 trigonal pyramid,  a cornercorner with one O(14)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid,  a cornercorner with one O(9)LiTiFe2 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(12)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(14)LiTiFe2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.964
_cell_length_b   5.972
_cell_length_c   5.984
_cell_angle_alpha   119.409
_cell_angle_beta   90.841
_cell_angle_gamma   119.416
_symmetry_Int_Tables_number   1
_cell_volume   152.253
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.000  1.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  1.000  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.878  0.256  0.131  1.0
  Li  Li4  1  0.122  0.744  0.870  1.0
  O  O5  1  0.739  0.530  0.272  1.0
  O  O6  1  0.261  0.469  0.728  1.0
  O  O7  1  0.733  0.983  0.718  1.0
  O  O8  1  0.289  0.534  0.267  1.0
  O  O9  1  0.742  0.982  0.270  1.0
  O  O10  1  0.258  0.017  0.730  1.0
  O  O11  1  0.711  0.467  0.733  1.0
  O  O12  1  0.267  0.017  0.282  1.0
  Ti  Ti13  1  0.501  0.001  0.500  1.0
[/CIF]
.