The crystal structure described by Li2Ti(FeO3)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)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 two equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)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 8-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 7-8°. In the second Ti site, Ti(2) is bonded to two equivalent O(5) and four equivalent O(6) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)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, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are six inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(1)Li2Ti2Fe square pyramid,  a cornercorner with one O(6)Li2Ti2Fe square pyramid,  a cornercorner with one O(5)Li2TiFe2 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2Ti2Fe square pyramid,  an edgeedge with one O(3)Li2TiFe2 square pyramid,  an edgeedge with one O(5)Li2TiFe2 square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li2Ti2Fe square pyramids. In the second O site, O(4) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2Ti2Fe square pyramid, corners with four equivalent O(6)Li2Ti2Fe square pyramids, corners with four equivalent O(3)Li2TiFe2 square pyramids, edges with two equivalent O(3)Li2TiFe2 square pyramids, edges with two equivalent O(5)Li2TiFe2 square pyramids, and edges with four equivalent O(2)Li2Fe3 square pyramids. In the third O site, O(5) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Fe(1) atoms to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(5)Li2TiFe2 square pyramid, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with six equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2TiFe2 square pyramids, and edges with four equivalent O(6)Li2Ti2Fe square pyramids. In the fourth O site, O(6) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one Fe(1) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)Li2Ti2Fe square pyramids, corners with three equivalent O(6)Li2Ti2Fe square pyramids,  an edgeedge with one O(1)Li2Ti2Fe square pyramid,  an edgeedge with one O(6)Li2Ti2Fe square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2TiFe2 square pyramids, and edges with two equivalent O(5)Li2TiFe2 square pyramids. In the fifth O site, O(1) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Fe(2) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with four equivalent O(6)Li2Ti2Fe square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(1)Li2Ti2Fe square pyramids, edges with two equivalent O(6)Li2Ti2Fe square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. In the sixth O site, O(2) is bonded to one Li(1), one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2Ti2Fe square pyramid,  a cornercorner with one O(6)Li2Ti2Fe square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with three equivalent O(5)Li2TiFe2 square pyramids,  an edgeedge with one O(2)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2Ti2Fe square pyramid, edges with two equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(6)Li2Ti2Fe square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.949
_cell_length_b   7.949
_cell_length_c   6.045
_cell_angle_alpha   78.691
_cell_angle_beta   78.691
_cell_angle_gamma   68.477
_symmetry_Int_Tables_number   1
_cell_volume   345.209
_cell_formula_units_Z   3
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  0.164  0.830  1.0
  Li  Li1  1  0.164  0.500  0.830  1.0
  Li  Li2  1  0.500  0.836  0.170  1.0
  Li  Li3  1  0.836  0.500  0.170  1.0
  Li  Li4  1  0.171  0.829  0.500  1.0
  Li  Li5  1  0.829  0.171  0.500  1.0
  Ti  Ti6  1  0.167  0.833  0.000  1.0
  Ti  Ti7  1  0.500  0.500  0.000  1.0
  Ti  Ti8  1  0.833  0.167  0.000  1.0
  Fe  Fe9  1  0.492  0.165  0.337  1.0
  Fe  Fe10  1  0.834  0.834  0.337  1.0
  Fe  Fe11  1  0.165  0.492  0.337  1.0
  Fe  Fe12  1  0.508  0.835  0.663  1.0
  Fe  Fe13  1  0.835  0.508  0.663  1.0
  Fe  Fe14  1  0.166  0.166  0.663  1.0
  O  O15  1  0.992  0.992  0.227  1.0
  O  O16  1  0.658  0.005  0.563  1.0
  O  O17  1  0.005  0.658  0.563  1.0
  O  O18  1  0.008  0.008  0.773  1.0
  O  O19  1  0.671  0.017  0.099  1.0
  O  O20  1  0.017  0.671  0.099  1.0
  O  O21  1  0.342  0.995  0.437  1.0
  O  O22  1  0.678  0.678  0.427  1.0
  O  O23  1  0.995  0.342  0.437  1.0
  O  O24  1  0.329  0.983  0.901  1.0
  O  O25  1  0.652  0.652  0.907  1.0
  O  O26  1  0.983  0.329  0.901  1.0
  O  O27  1  0.329  0.670  0.218  1.0
  O  O28  1  0.670  0.329  0.218  1.0
  O  O29  1  0.322  0.322  0.573  1.0
  O  O30  1  0.330  0.671  0.782  1.0
  O  O31  1  0.671  0.330  0.782  1.0
  O  O32  1  0.348  0.348  0.093  1.0
[/CIF]
.
The crystal structure described by Li2Ti(FeO3)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)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 two equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(1)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 8-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)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 7-8°. In the second Ti site, Ti(2) is bonded to two equivalent O(5) and four equivalent O(6) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)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, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are six inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(1)Li2Ti2Fe square pyramid,  a cornercorner with one O(6)Li2Ti2Fe square pyramid,  a cornercorner with one O(5)Li2TiFe2 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids,  an edgeedge with one O(4)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2Ti2Fe square pyramid,  an edgeedge with one O(3)Li2TiFe2 square pyramid,  an edgeedge with one O(5)Li2TiFe2 square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, and edges with two equivalent O(6)Li2Ti2Fe square pyramids. In the second O site, O(4) is bonded to two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2Ti2Fe square pyramid, corners with four equivalent O(6)Li2Ti2Fe square pyramids, corners with four equivalent O(3)Li2TiFe2 square pyramids, edges with two equivalent O(3)Li2TiFe2 square pyramids, edges with two equivalent O(5)Li2TiFe2 square pyramids, and edges with four equivalent O(2)Li2Fe3 square pyramids. In the third O site, O(5) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Fe(1) atoms to form OLi2TiFe2 square pyramids that share  a cornercorner with one O(5)Li2TiFe2 square pyramid, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with six equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2TiFe2 square pyramids, and edges with four equivalent O(6)Li2Ti2Fe square pyramids. In the fourth O site, O(6) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(2), and one Fe(1) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(2)Li2Fe3 square pyramid,  a cornercorner with one O(3)Li2TiFe2 square pyramid, corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)Li2Ti2Fe square pyramids, corners with three equivalent O(6)Li2Ti2Fe square pyramids,  an edgeedge with one O(1)Li2Ti2Fe square pyramid,  an edgeedge with one O(6)Li2Ti2Fe square pyramid, edges with two equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(3)Li2TiFe2 square pyramids, and edges with two equivalent O(5)Li2TiFe2 square pyramids. In the fifth O site, O(1) is bonded to two equivalent Li(2), two equivalent Ti(1), and one Fe(2) atom to form OLi2Ti2Fe square pyramids that share  a cornercorner with one O(4)Li2Fe3 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with four equivalent O(6)Li2Ti2Fe square pyramids, edges with two equivalent O(2)Li2Fe3 square pyramids, edges with two equivalent O(1)Li2Ti2Fe square pyramids, edges with two equivalent O(6)Li2Ti2Fe square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. In the sixth O site, O(2) is bonded to one Li(1), one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(1)Li2Ti2Fe square pyramid,  a cornercorner with one O(6)Li2Ti2Fe square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(3)Li2TiFe2 square pyramids, corners with three equivalent O(5)Li2TiFe2 square pyramids,  an edgeedge with one O(2)Li2Fe3 square pyramid,  an edgeedge with one O(1)Li2Ti2Fe square pyramid, edges with two equivalent O(4)Li2Fe3 square pyramids, edges with two equivalent O(6)Li2Ti2Fe square pyramids, and edges with two equivalent O(3)Li2TiFe2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.949
_cell_length_b   7.949
_cell_length_c   6.045
_cell_angle_alpha   78.691
_cell_angle_beta   78.691
_cell_angle_gamma   68.477
_symmetry_Int_Tables_number   1
_cell_volume   345.209
_cell_formula_units_Z   3
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  0.164  0.830  1.0
  Li  Li1  1  0.164  0.500  0.830  1.0
  Li  Li2  1  0.500  0.836  0.170  1.0
  Li  Li3  1  0.836  0.500  0.170  1.0
  Li  Li4  1  0.171  0.829  0.500  1.0
  Li  Li5  1  0.829  0.171  0.500  1.0
  Ti  Ti6  1  0.167  0.833  0.000  1.0
  Ti  Ti7  1  0.500  0.500  0.000  1.0
  Ti  Ti8  1  0.833  0.167  0.000  1.0
  Fe  Fe9  1  0.492  0.165  0.337  1.0
  Fe  Fe10  1  0.834  0.834  0.337  1.0
  Fe  Fe11  1  0.165  0.492  0.337  1.0
  Fe  Fe12  1  0.508  0.835  0.663  1.0
  Fe  Fe13  1  0.835  0.508  0.663  1.0
  Fe  Fe14  1  0.166  0.166  0.663  1.0
  O  O15  1  0.992  0.992  0.227  1.0
  O  O16  1  0.658  0.005  0.563  1.0
  O  O17  1  0.005  0.658  0.563  1.0
  O  O18  1  0.008  0.008  0.773  1.0
  O  O19  1  0.671  0.017  0.099  1.0
  O  O20  1  0.017  0.671  0.099  1.0
  O  O21  1  0.342  0.995  0.437  1.0
  O  O22  1  0.678  0.678  0.427  1.0
  O  O23  1  0.995  0.342  0.437  1.0
  O  O24  1  0.329  0.983  0.901  1.0
  O  O25  1  0.652  0.652  0.907  1.0
  O  O26  1  0.983  0.329  0.901  1.0
  O  O27  1  0.329  0.670  0.218  1.0
  O  O28  1  0.670  0.329  0.218  1.0
  O  O29  1  0.322  0.322  0.573  1.0
  O  O30  1  0.330  0.671  0.782  1.0
  O  O31  1  0.671  0.330  0.782  1.0
  O  O32  1  0.348  0.348  0.093  1.0
[/CIF]
.