The compound described by LiTi3O4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one Ti(2), one Ti(3), one O(1), one O(3), and two equivalent O(4) atoms to form distorted LiTi2O4 tetrahedra that share corners with four equivalent O(2)Ti5 square pyramids and corners with two equivalent Li(1)Ti2O4 tetrahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted OTi5 square pyramids that share corners with four equivalent Li(1)Ti2O4 tetrahedra and edges with two equivalent O(2)Ti5 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1), two equivalent Ti(2), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_LiTi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   6.324
_cell_length_c   6.427
_cell_angle_alpha   120.686
_cell_angle_beta   125.520
_cell_angle_gamma   106.287
_symmetry_Int_Tables_number   1
_cell_volume   88.705
_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  0.211  0.000  0.854  1.0
  Ti  Ti1  1  0.071  0.500  0.536  1.0
  Ti  Ti2  1  0.951  1.000  0.021  1.0
  Ti  Ti3  1  0.948  1.000  0.427  1.0
  O  O4  1  0.496  1.000  0.206  1.0
  O  O5  1  0.540  0.500  0.769  1.0
  O  O6  1  0.500  0.000  0.791  1.0
  O  O7  1  0.519  0.500  0.260  1.0
[/CIF]
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The compound described by LiTi3O4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one Ti(2), one Ti(3), one O(1), one O(3), and two equivalent O(4) atoms to form distorted LiTi2O4 tetrahedra that share corners with four equivalent O(2)Ti5 square pyramids and corners with two equivalent Li(1)Ti2O4 tetrahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. In the third Ti site, Ti(3) is bonded in a 7-coordinate geometry to one Li(1), one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted OTi5 square pyramids that share corners with four equivalent Li(1)Ti2O4 tetrahedra and edges with two equivalent O(2)Ti5 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Li(1), two equivalent Ti(2), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_LiTi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   6.324
_cell_length_c   6.427
_cell_angle_alpha   120.686
_cell_angle_beta   125.520
_cell_angle_gamma   106.287
_symmetry_Int_Tables_number   1
_cell_volume   88.705
_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  0.211  0.000  0.854  1.0
  Ti  Ti1  1  0.071  0.500  0.536  1.0
  Ti  Ti2  1  0.951  1.000  0.021  1.0
  Ti  Ti3  1  0.948  1.000  0.427  1.0
  O  O4  1  0.496  1.000  0.206  1.0
  O  O5  1  0.540  0.500  0.769  1.0
  O  O6  1  0.500  0.000  0.791  1.0
  O  O7  1  0.519  0.500  0.260  1.0
[/CIF]
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