The compound described by Li2Ti2Fe3O10 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 6-76°. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 13-17°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 17°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiTiFe3 square pyramids that share  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(2)Li2Ti2 tetrahedra,  an edgeedge with one O(1)LiTiFe3 square pyramid,  an edgeedge with one O(2)Li2Ti2 tetrahedra, and edges with three equivalent O(4)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1) and two equivalent Ti(1) atoms to form distorted OLi2Ti2 tetrahedra that share corners with two equivalent O(1)LiTiFe3 square pyramids, corners with two equivalent O(4)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(2)Li2Ti2 tetrahedra, and  an edgeedge with one O(4)LiTiFe2 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted OLiTiFe2 trigonal pyramids that share corners with two equivalent O(2)Li2Ti2 tetrahedra,  a cornercorner with one O(4)LiTiFe2 trigonal pyramid, edges with three equivalent O(1)LiTiFe3 square pyramids, and  an edgeedge with one O(2)Li2Ti2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.216
_cell_length_c   7.809
_cell_angle_alpha   75.670
_cell_angle_beta   76.389
_cell_angle_gamma   77.313
_symmetry_Int_Tables_number   1
_cell_volume   193.428
_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  0.541  0.782  0.394  1.0
  Li  Li1  1  0.459  0.218  0.606  1.0
  Ti  Ti2  1  0.010  0.872  0.682  1.0
  Ti  Ti3  1  0.990  0.128  0.318  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.968  0.311  0.892  1.0
  Fe  Fe6  1  0.032  0.689  0.108  1.0
  O  O7  1  0.218  0.961  0.858  1.0
  O  O8  1  0.774  0.931  0.514  1.0
  O  O9  1  0.784  0.679  0.936  1.0
  O  O10  1  0.285  0.814  0.211  1.0
  O  O11  1  0.176  0.525  0.681  1.0
  O  O12  1  0.824  0.475  0.319  1.0
  O  O13  1  0.715  0.186  0.789  1.0
  O  O14  1  0.216  0.321  0.064  1.0
  O  O15  1  0.226  0.069  0.486  1.0
  O  O16  1  0.782  0.039  0.142  1.0
[/CIF]
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The compound described by Li2Ti2Fe3O10 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 6-76°. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 13-17°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 17°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiTiFe3 square pyramids that share  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(2)Li2Ti2 tetrahedra,  an edgeedge with one O(1)LiTiFe3 square pyramid,  an edgeedge with one O(2)Li2Ti2 tetrahedra, and edges with three equivalent O(4)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1) and two equivalent Ti(1) atoms to form distorted OLi2Ti2 tetrahedra that share corners with two equivalent O(1)LiTiFe3 square pyramids, corners with two equivalent O(4)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(2)Li2Ti2 tetrahedra, and  an edgeedge with one O(4)LiTiFe2 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form distorted OLiTiFe2 trigonal pyramids that share corners with two equivalent O(2)Li2Ti2 tetrahedra,  a cornercorner with one O(4)LiTiFe2 trigonal pyramid, edges with three equivalent O(1)LiTiFe3 square pyramids, and  an edgeedge with one O(2)Li2Ti2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti2Fe3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.216
_cell_length_c   7.809
_cell_angle_alpha   75.670
_cell_angle_beta   76.389
_cell_angle_gamma   77.313
_symmetry_Int_Tables_number   1
_cell_volume   193.428
_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  0.541  0.782  0.394  1.0
  Li  Li1  1  0.459  0.218  0.606  1.0
  Ti  Ti2  1  0.010  0.872  0.682  1.0
  Ti  Ti3  1  0.990  0.128  0.318  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.968  0.311  0.892  1.0
  Fe  Fe6  1  0.032  0.689  0.108  1.0
  O  O7  1  0.218  0.961  0.858  1.0
  O  O8  1  0.774  0.931  0.514  1.0
  O  O9  1  0.784  0.679  0.936  1.0
  O  O10  1  0.285  0.814  0.211  1.0
  O  O11  1  0.176  0.525  0.681  1.0
  O  O12  1  0.824  0.475  0.319  1.0
  O  O13  1  0.715  0.186  0.789  1.0
  O  O14  1  0.216  0.321  0.064  1.0
  O  O15  1  0.226  0.069  0.486  1.0
  O  O16  1  0.782  0.039  0.142  1.0
[/CIF]
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