The material structure described by LiTiFe5O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(4), one O(2), one O(4), one O(5), and one O(7) atom. Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Li(1), one O(5), one O(6), one O(7), and one O(8) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Fe(1), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Fe(2), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Ti(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OTiFe3 tetrahedra. is represented by the CIF card [CIF]
data_LiTiFe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.163
_cell_length_b   6.231
_cell_length_c   6.233
_cell_angle_alpha   89.068
_cell_angle_beta   60.300
_cell_angle_gamma   119.617
_symmetry_Int_Tables_number   1
_cell_volume   169.586
_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  0.769  0.113  0.082  1.0
  Ti  Ti1  1  0.476  0.002  0.548  1.0
  Fe  Fe2  1  0.233  0.113  0.149  1.0
  Fe  Fe3  1  0.750  0.849  0.846  1.0
  Fe  Fe4  1  0.491  0.500  0.493  1.0
  Fe  Fe5  1  0.023  0.547  0.000  1.0
  Fe  Fe6  1  0.016  0.499  0.493  1.0
  O  O7  1  0.979  0.732  0.275  1.0
  O  O8  1  0.967  0.234  0.259  1.0
  O  O9  1  0.482  0.222  0.758  1.0
  O  O10  1  0.510  0.234  0.259  1.0
  O  O11  1  0.023  0.279  0.734  1.0
  O  O12  1  0.053  0.768  0.720  1.0
  O  O13  1  0.504  0.766  0.258  1.0
  O  O14  1  0.494  0.768  0.720  1.0
[/CIF]
.
The material structure described by LiTiFe5O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(4), one O(2), one O(4), one O(5), and one O(7) atom. Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Li(1), one O(5), one O(6), one O(7), and one O(8) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra and edges with two equivalent Fe(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Fe(1), one Fe(4), and one Fe(5) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Fe(2), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OTiFe3 trigonal pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Ti(1), one Fe(2), one Fe(3), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OTiFe3 tetrahedra. is represented by the CIF card [CIF]
data_LiTiFe5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.163
_cell_length_b   6.231
_cell_length_c   6.233
_cell_angle_alpha   89.068
_cell_angle_beta   60.300
_cell_angle_gamma   119.617
_symmetry_Int_Tables_number   1
_cell_volume   169.586
_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  0.769  0.113  0.082  1.0
  Ti  Ti1  1  0.476  0.002  0.548  1.0
  Fe  Fe2  1  0.233  0.113  0.149  1.0
  Fe  Fe3  1  0.750  0.849  0.846  1.0
  Fe  Fe4  1  0.491  0.500  0.493  1.0
  Fe  Fe5  1  0.023  0.547  0.000  1.0
  Fe  Fe6  1  0.016  0.499  0.493  1.0
  O  O7  1  0.979  0.732  0.275  1.0
  O  O8  1  0.967  0.234  0.259  1.0
  O  O9  1  0.482  0.222  0.758  1.0
  O  O10  1  0.510  0.234  0.259  1.0
  O  O11  1  0.023  0.279  0.734  1.0
  O  O12  1  0.053  0.768  0.720  1.0
  O  O13  1  0.504  0.766  0.258  1.0
  O  O14  1  0.494  0.768  0.720  1.0
[/CIF]
.