The crystal structure described by Li3Ti2MnO6 crystallizes in the triclinic P-1 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one 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, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one 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, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one 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, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent 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 Ti(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)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 Ti(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), one Ti(1), one Ti(2), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(1)Li3Ti2Mn octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(1)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Ti(1), one Ti(2), and one Mn(2) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(2)Li3Ti2Mn octahedra,  a cornercorner with one O(5)Li3TiMn2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(2)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(1)Li3Ti2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), and two equivalent Ti(2) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(5)Li3TiMn2 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra, corners with two equivalent O(2)Li3Ti2Mn octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(4)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ti(2), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(3)Li3Ti3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra, corners with two equivalent O(2)Li3Ti2Mn octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(3)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(2), one Mn(1), and one Mn(2) atom to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(2)Li3Ti2Mn octahedra,  a cornercorner with one O(3)Li3Ti3 octahedra, corners with two equivalent O(5)Li3TiMn2 octahedra, corners with two equivalent O(6)Li3TiMn2 octahedra,  an edgeedge with one O(5)Li3TiMn2 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, and edges with three equivalent O(6)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), one Ti(1), one Mn(1), and one Mn(2) atom to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(1)Li3Ti2Mn octahedra,  a cornercorner with one O(4)Li3Ti3 octahedra, corners with two equivalent O(5)Li3TiMn2 octahedra, corners with two equivalent O(6)Li3TiMn2 octahedra,  an edgeedge with one O(6)Li3TiMn2 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, and edges with three equivalent O(5)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti2MnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.963
_cell_length_b   6.015
_cell_length_c   6.925
_cell_angle_alpha   102.310
_cell_angle_beta   102.298
_cell_angle_gamma   90.043
_symmetry_Int_Tables_number   1
_cell_volume   117.678
_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  0.167  0.667  1.0
  Li  Li1  1  0.009  0.510  0.018  1.0
  Li  Li2  1  0.658  0.824  0.316  1.0
  Mn  Mn3  1  0.333  0.667  0.667  1.0
  O  O4  1  0.502  0.769  0.005  1.0
  O  O5  1  0.164  0.564  0.328  1.0
  O  O6  1  0.157  0.089  0.310  1.0
  O  O7  1  0.510  0.244  0.023  1.0
  O  O8  1  0.815  0.399  0.631  1.0
  O  O9  1  0.852  0.935  0.703  1.0
  Ti  Ti10  1  0.994  0.000  0.992  1.0
  Ti  Ti11  1  0.672  0.333  0.341  1.0
[/CIF]
.
The crystal structure described by Li3Ti2MnO6 crystallizes in the triclinic P-1 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one 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, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-15°. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one 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, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one 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, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent 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 Ti(2)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)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 Ti(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), one Ti(1), one Ti(2), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(1)Li3Ti2Mn octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(1)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(2), one Ti(1), one Ti(2), and one Mn(2) atom to form OLi3Ti2Mn octahedra that share  a cornercorner with one O(2)Li3Ti2Mn octahedra,  a cornercorner with one O(5)Li3TiMn2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(4)Li3Ti3 octahedra,  an edgeedge with one O(2)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(1)Li3Ti2Mn octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), and two equivalent Ti(2) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(5)Li3TiMn2 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra, corners with two equivalent O(2)Li3Ti2Mn octahedra,  an edgeedge with one O(3)Li3Ti3 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(4)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Ti(2), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(3)Li3Ti3 octahedra,  a cornercorner with one O(6)Li3TiMn2 octahedra, corners with two equivalent O(1)Li3Ti2Mn octahedra, corners with two equivalent O(2)Li3Ti2Mn octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(5)Li3TiMn2 octahedra, edges with two equivalent O(6)Li3TiMn2 octahedra, and edges with three equivalent O(3)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(2), one Mn(1), and one Mn(2) atom to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(2)Li3Ti2Mn octahedra,  a cornercorner with one O(3)Li3Ti3 octahedra, corners with two equivalent O(5)Li3TiMn2 octahedra, corners with two equivalent O(6)Li3TiMn2 octahedra,  an edgeedge with one O(5)Li3TiMn2 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, and edges with three equivalent O(6)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the sixth O site, O(6) is bonded to one Li(3), two equivalent Li(1), one Ti(1), one Mn(1), and one Mn(2) atom to form distorted OLi3TiMn2 octahedra that share  a cornercorner with one O(1)Li3Ti2Mn octahedra,  a cornercorner with one O(4)Li3Ti3 octahedra, corners with two equivalent O(5)Li3TiMn2 octahedra, corners with two equivalent O(6)Li3TiMn2 octahedra,  an edgeedge with one O(6)Li3TiMn2 octahedra, edges with two equivalent O(1)Li3Ti2Mn octahedra, edges with two equivalent O(2)Li3Ti2Mn octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with two equivalent O(4)Li3Ti3 octahedra, and edges with three equivalent O(5)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti2MnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.963
_cell_length_b   6.015
_cell_length_c   6.925
_cell_angle_alpha   102.310
_cell_angle_beta   102.298
_cell_angle_gamma   90.043
_symmetry_Int_Tables_number   1
_cell_volume   117.678
_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  0.167  0.667  1.0
  Li  Li1  1  0.009  0.510  0.018  1.0
  Li  Li2  1  0.658  0.824  0.316  1.0
  Mn  Mn3  1  0.333  0.667  0.667  1.0
  O  O4  1  0.502  0.769  0.005  1.0
  O  O5  1  0.164  0.564  0.328  1.0
  O  O6  1  0.157  0.089  0.310  1.0
  O  O7  1  0.510  0.244  0.023  1.0
  O  O8  1  0.815  0.399  0.631  1.0
  O  O9  1  0.852  0.935  0.703  1.0
  Ti  Ti10  1  0.994  0.000  0.992  1.0
  Ti  Ti11  1  0.672  0.333  0.341  1.0
[/CIF]
.