The material structure described by Li3TiMn2O6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, 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 Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Ti(1), and two equivalent Mn(2) atoms to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(6)Li3Ti2Mn octahedra,  a cornercorner with one O(2)Li3TiMn2 octahedra, corners with four equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(5)Li3Ti2Mn octahedra,  a cornercorner with one O(1)Li3TiMn2 octahedra, corners with four equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one O(6)Li3Ti2Mn octahedra, corners with four equivalent O(2)Li3TiMn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(5)Li3Ti2Mn octahedra, corners with four equivalent O(1)Li3TiMn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one O(2)Li3TiMn2 octahedra, corners with four equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one Mn(2) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(1)Li3TiMn2 octahedra, corners with four equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   5.948
_cell_length_c   7.025
_cell_angle_alpha   101.785
_cell_angle_beta   77.807
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   118.521
_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  0.333  0.833  0.334  1.0
  Li  Li1  1  0.994  0.508  0.013  1.0
  Li  Li2  1  0.673  0.159  0.654  1.0
  Ti  Ti3  1  0.333  0.333  0.334  1.0
  Mn  Mn4  1  0.664  0.675  0.671  1.0
  Mn  Mn5  1  0.002  0.992  0.995  1.0
  O  O6  1  0.483  0.245  0.034  1.0
  O  O7  1  0.184  0.421  0.632  1.0
  O  O8  1  0.168  0.907  0.663  1.0
  O  O9  1  0.498  0.760  0.004  1.0
  O  O10  1  0.837  0.555  0.325  1.0
  O  O11  1  0.829  0.111  0.341  1.0
[/CIF]
.
The material structure described by Li3TiMn2O6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Li site, Li(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, 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 Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Mn site, Mn(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(2), one Ti(1), and two equivalent Mn(2) atoms to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(6)Li3Ti2Mn octahedra,  a cornercorner with one O(2)Li3TiMn2 octahedra, corners with four equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(5)Li3Ti2Mn octahedra,  a cornercorner with one O(1)Li3TiMn2 octahedra, corners with four equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(3), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one O(6)Li3Ti2Mn octahedra, corners with four equivalent O(2)Li3TiMn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(5)Li3Ti2Mn octahedra, corners with four equivalent O(1)Li3TiMn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one O(2)Li3TiMn2 octahedra, corners with four equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), two equivalent Ti(1), and one Mn(2) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(1)Li3TiMn2 octahedra, corners with four equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Ti2Mn octahedra, edges with two equivalent O(6)Li3Ti2Mn octahedra, edges with two equivalent O(1)Li3TiMn2 octahedra, and edges with two equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   5.948
_cell_length_c   7.025
_cell_angle_alpha   101.785
_cell_angle_beta   77.807
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   118.521
_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  0.333  0.833  0.334  1.0
  Li  Li1  1  0.994  0.508  0.013  1.0
  Li  Li2  1  0.673  0.159  0.654  1.0
  Ti  Ti3  1  0.333  0.333  0.334  1.0
  Mn  Mn4  1  0.664  0.675  0.671  1.0
  Mn  Mn5  1  0.002  0.992  0.995  1.0
  O  O6  1  0.483  0.245  0.034  1.0
  O  O7  1  0.184  0.421  0.632  1.0
  O  O8  1  0.168  0.907  0.663  1.0
  O  O9  1  0.498  0.760  0.004  1.0
  O  O10  1  0.837  0.555  0.325  1.0
  O  O11  1  0.829  0.111  0.341  1.0
[/CIF]
.