The crystal structure described by Li4Ti3(FeO4)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent Fe(1) atoms to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(3)Li3TiFe2 octahedra,  a cornercorner with one O(2)Li2Ti2Fe square pyramid,  a cornercorner with one O(4)Li2Ti2Fe square pyramid,  a cornercorner with one O(1)Li2TiFe2 square pyramid, corners with three equivalent O(6)Li2TiFe2 square pyramids, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li2Ti2Fe square pyramid,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, and edges with two equivalent O(2)Li2Ti2Fe square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Ti(1), and one Fe(1) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(2)Li2Ti2Fe square pyramid,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with two equivalent O(4)Li2Ti2Fe square pyramids, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe square pyramid,  an edgeedge with one O(4)Li2Ti2Fe square pyramid, edges with two equivalent O(1)Li2TiFe2 square pyramids, and edges with two equivalent O(6)Li2TiFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ti(2), one Fe(1), and one Fe(2) atom to form OLi3TiFe2 octahedra that share corners with four equivalent O(3)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, edges with two equivalent O(2)Li2Ti2Fe square pyramids, edges with two equivalent O(1)Li2TiFe2 square pyramids, edges with two equivalent O(6)Li2TiFe2 square pyramids, and edges with four equivalent O(4)Li2Ti2Fe square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(2), and one Fe(2) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with two equivalent O(2)Li2Ti2Fe square pyramids, corners with four equivalent O(4)Li2Ti2Fe square pyramids, edges with four equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe square pyramid,  an edgeedge with one O(1)Li2TiFe2 square pyramid, and  an edgeedge with one O(6)Li2TiFe2 square pyramid. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(3)Li3TiFe2 octahedra,  a cornercorner with one O(2)Li2Ti2Fe square pyramid,  a cornercorner with one O(4)Li2Ti2Fe square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with three equivalent O(1)Li2TiFe2 square pyramids, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li2Ti2Fe square pyramid,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, and edges with two equivalent O(2)Li2Ti2Fe square pyramids. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   6.045
_cell_length_c   6.704
_cell_angle_alpha   103.350
_cell_angle_beta   102.476
_cell_angle_gamma   91.101
_symmetry_Int_Tables_number   1
_cell_volume   230.905
_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
  Li  Li0  1  0.500  0.000  0.000  1.0
  Li  Li1  1  0.174  0.665  0.665  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.826  0.335  0.335  1.0
  Ti  Ti4  1  0.828  0.826  0.352  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.172  0.174  0.648  1.0
  Fe  Fe7  1  0.336  0.823  0.338  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.664  0.177  0.662  1.0
  O  O10  1  0.400  0.949  0.662  1.0
  O  O11  1  0.929  0.935  0.653  1.0
  O  O12  1  0.600  0.051  0.338  1.0
  O  O13  1  0.260  0.730  0.007  1.0
  O  O14  1  0.071  0.065  0.347  1.0
  O  O15  1  0.752  0.733  0.022  1.0
  O  O16  1  0.590  0.591  0.310  1.0
  O  O17  1  0.248  0.267  0.978  1.0
  O  O18  1  0.065  0.605  0.323  1.0
  O  O19  1  0.740  0.270  0.993  1.0
  O  O20  1  0.410  0.409  0.690  1.0
  O  O21  1  0.935  0.395  0.677  1.0
[/CIF]
.
The crystal structure described by Li4Ti3(FeO4)3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-12°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent Fe(1) atoms to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(3)Li3TiFe2 octahedra,  a cornercorner with one O(2)Li2Ti2Fe square pyramid,  a cornercorner with one O(4)Li2Ti2Fe square pyramid,  a cornercorner with one O(1)Li2TiFe2 square pyramid, corners with three equivalent O(6)Li2TiFe2 square pyramids, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li2Ti2Fe square pyramid,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, and edges with two equivalent O(2)Li2Ti2Fe square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Ti(1), and one Fe(1) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(2)Li2Ti2Fe square pyramid,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with two equivalent O(4)Li2Ti2Fe square pyramids, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe square pyramid,  an edgeedge with one O(4)Li2Ti2Fe square pyramid, edges with two equivalent O(1)Li2TiFe2 square pyramids, and edges with two equivalent O(6)Li2TiFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ti(2), one Fe(1), and one Fe(2) atom to form OLi3TiFe2 octahedra that share corners with four equivalent O(3)Li3TiFe2 octahedra,  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, edges with two equivalent O(2)Li2Ti2Fe square pyramids, edges with two equivalent O(1)Li2TiFe2 square pyramids, edges with two equivalent O(6)Li2TiFe2 square pyramids, and edges with four equivalent O(4)Li2Ti2Fe square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(2), and one Fe(2) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(1)Li2TiFe2 square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with two equivalent O(2)Li2Ti2Fe square pyramids, corners with four equivalent O(4)Li2Ti2Fe square pyramids, edges with four equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe square pyramid,  an edgeedge with one O(1)Li2TiFe2 square pyramid, and  an edgeedge with one O(6)Li2TiFe2 square pyramid. In the fifth O site, O(5) is bonded in a see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(3)Li3TiFe2 octahedra,  a cornercorner with one O(2)Li2Ti2Fe square pyramid,  a cornercorner with one O(4)Li2Ti2Fe square pyramid,  a cornercorner with one O(6)Li2TiFe2 square pyramid, corners with three equivalent O(1)Li2TiFe2 square pyramids, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li2Ti2Fe square pyramid,  an edgeedge with one O(1)Li2TiFe2 square pyramid,  an edgeedge with one O(6)Li2TiFe2 square pyramid, and edges with two equivalent O(2)Li2Ti2Fe square pyramids. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   6.045
_cell_length_c   6.704
_cell_angle_alpha   103.350
_cell_angle_beta   102.476
_cell_angle_gamma   91.101
_symmetry_Int_Tables_number   1
_cell_volume   230.905
_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
  Li  Li0  1  0.500  0.000  0.000  1.0
  Li  Li1  1  0.174  0.665  0.665  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.826  0.335  0.335  1.0
  Ti  Ti4  1  0.828  0.826  0.352  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.172  0.174  0.648  1.0
  Fe  Fe7  1  0.336  0.823  0.338  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.664  0.177  0.662  1.0
  O  O10  1  0.400  0.949  0.662  1.0
  O  O11  1  0.929  0.935  0.653  1.0
  O  O12  1  0.600  0.051  0.338  1.0
  O  O13  1  0.260  0.730  0.007  1.0
  O  O14  1  0.071  0.065  0.347  1.0
  O  O15  1  0.752  0.733  0.022  1.0
  O  O16  1  0.590  0.591  0.310  1.0
  O  O17  1  0.248  0.267  0.978  1.0
  O  O18  1  0.065  0.605  0.323  1.0
  O  O19  1  0.740  0.270  0.993  1.0
  O  O20  1  0.410  0.409  0.690  1.0
  O  O21  1  0.935  0.395  0.677  1.0
[/CIF]
.