The crystal structure described by Li2MnTi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Mn(1) is bonded to six equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent O(1)LiTi3 trigonal pyramids, corners with nine equivalent O(2)LiTi2Mn trigonal pyramids, and edges with three equivalent O(2)LiTi2Mn trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn trigonal pyramids that share corners with three equivalent O(1)LiTi3 trigonal pyramids, corners with nine equivalent O(2)LiTi2Mn trigonal pyramids,  an edgeedge with one O(1)LiTi3 trigonal pyramid, and edges with two equivalent O(2)LiTi2Mn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti3MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   6.157
_cell_angle_alpha   60.965
_cell_angle_beta   60.966
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   157.756
_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  0.117  0.117  0.650  1.0
  Li  Li1  1  0.883  0.883  0.350  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.263  0.263  0.211  1.0
  O  O4  1  0.737  0.737  0.789  1.0
  O  O5  1  0.250  0.250  0.791  1.0
  O  O6  1  0.709  0.250  0.791  1.0
  O  O7  1  0.250  0.709  0.791  1.0
  O  O8  1  0.750  0.291  0.209  1.0
  O  O9  1  0.291  0.750  0.209  1.0
  O  O10  1  0.750  0.750  0.209  1.0
  Ti  Ti11  1  0.500  1.000  0.000  1.0
  Ti  Ti12  1  1.000  0.500  1.000  1.0
  Ti  Ti13  1  0.500  0.500  1.000  1.0
[/CIF]
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The crystal structure described by Li2MnTi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-64°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Mn(1) is bonded to six equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted OLiTi3 trigonal pyramids that share corners with three equivalent O(1)LiTi3 trigonal pyramids, corners with nine equivalent O(2)LiTi2Mn trigonal pyramids, and edges with three equivalent O(2)LiTi2Mn trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Mn(1) atom to form distorted OLiTi2Mn trigonal pyramids that share corners with three equivalent O(1)LiTi3 trigonal pyramids, corners with nine equivalent O(2)LiTi2Mn trigonal pyramids,  an edgeedge with one O(1)LiTi3 trigonal pyramid, and edges with two equivalent O(2)LiTi2Mn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ti3MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   6.157
_cell_angle_alpha   60.965
_cell_angle_beta   60.966
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   157.756
_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  0.117  0.117  0.650  1.0
  Li  Li1  1  0.883  0.883  0.350  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.263  0.263  0.211  1.0
  O  O4  1  0.737  0.737  0.789  1.0
  O  O5  1  0.250  0.250  0.791  1.0
  O  O6  1  0.709  0.250  0.791  1.0
  O  O7  1  0.250  0.709  0.791  1.0
  O  O8  1  0.750  0.291  0.209  1.0
  O  O9  1  0.291  0.750  0.209  1.0
  O  O10  1  0.750  0.750  0.209  1.0
  Ti  Ti11  1  0.500  1.000  0.000  1.0
  Ti  Ti12  1  1.000  0.500  1.000  1.0
  Ti  Ti13  1  0.500  0.500  1.000  1.0
[/CIF]
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