The structure described by Li3TiMn4O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three 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 Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)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 Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with three 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 Ti(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Ti(2), one Mn(5), and one Mn(6) atom to form OLi3TiMn2 octahedra that share corners with three equivalent O(1)Li3TiMn2 octahedra, corners with three equivalent O(2)Li3TiMn2 octahedra,  an edgeedge with one O(4)Li2Mn4 octahedra,  an edgeedge with one O(6)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li2TiMn3 octahedra, edges with three equivalent O(3)Li2Mn4 octahedra, edges with three equivalent O(5)Li2TiMn3 octahedra, and edges with three equivalent O(7)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one Mn(4), and one Mn(6) atom to form OLi3TiMn2 octahedra that share corners with three equivalent O(1)Li3TiMn2 octahedra, corners with three equivalent O(2)Li3TiMn2 octahedra,  an edgeedge with one O(3)Li2Mn4 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(7)Li2TiMn3 octahedra, edges with three equivalent O(4)Li2Mn4 octahedra, edges with three equivalent O(6)Li2TiMn3 octahedra, and edges with three equivalent O(8)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom to form distorted OLi2Mn4 octahedra that share corners with three equivalent O(3)Li2Mn4 octahedra, corners with three equivalent O(4)Li2Mn4 octahedra,  an edgeedge with one O(6)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li2TiMn3 octahedra,  an edgeedge with one O(2)Li3TiMn2 octahedra, edges with three equivalent O(5)Li2TiMn3 octahedra, edges with three equivalent O(7)Li2TiMn3 octahedra, and edges with three equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(3), one Mn(4), and one Mn(6) atom to form OLi2Mn4 octahedra that share corners with three equivalent O(3)Li2Mn4 octahedra, corners with three equivalent O(4)Li2Mn4 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(7)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3TiMn2 octahedra, edges with three equivalent O(6)Li2TiMn3 octahedra, edges with three equivalent O(8)Li2TiMn3 octahedra, and edges with three equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Ti(2), one Mn(1), one Mn(3), and one Mn(6) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(5)Li2TiMn3 octahedra, corners with three equivalent O(6)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2Mn4 octahedra,  an edgeedge with one O(8)Li2TiMn3 octahedra,  an edgeedge with one O(2)Li3TiMn2 octahedra, edges with three equivalent O(3)Li2Mn4 octahedra, edges with three equivalent O(7)Li2TiMn3 octahedra, and edges with three equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), one Mn(3), and one Mn(6) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(5)Li2TiMn3 octahedra, corners with three equivalent O(6)Li2TiMn3 octahedra,  an edgeedge with one O(3)Li2Mn4 octahedra,  an edgeedge with one O(7)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3TiMn2 octahedra, edges with three equivalent O(4)Li2Mn4 octahedra, edges with three equivalent O(8)Li2TiMn3 octahedra, and edges with three equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Ti(2), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(7)Li2TiMn3 octahedra, corners with three equivalent O(8)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2Mn4 octahedra,  an edgeedge with one O(6)Li2TiMn3 octahedra,  an edgeedge with one O(2)Li3TiMn2 octahedra, edges with three equivalent O(3)Li2Mn4 octahedra, edges with three equivalent O(5)Li2TiMn3 octahedra, and edges with three equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), one Ti(1), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(7)Li2TiMn3 octahedra, corners with three equivalent O(8)Li2TiMn3 octahedra,  an edgeedge with one O(3)Li2Mn4 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3TiMn2 octahedra, edges with three equivalent O(4)Li2Mn4 octahedra, edges with three equivalent O(6)Li2TiMn3 octahedra, and edges with three equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.136
_cell_length_b   10.603
_cell_length_c   6.167
_cell_angle_alpha   88.627
_cell_angle_beta   120.408
_cell_angle_gamma   74.975
_symmetry_Int_Tables_number   1
_cell_volume   328.406
_cell_formula_units_Z   2
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  1.000  0.499  1.000  1.0
  Li  Li1  1  0.000  0.001  0.500  1.0
  Li  Li2  1  1.000  0.250  0.750  1.0
  Li  Li3  1  1.000  0.750  0.250  1.0
  Li  Li4  1  0.522  0.485  0.507  1.0
  Li  Li5  1  0.478  0.015  0.993  1.0
  Ti  Ti6  1  0.500  0.250  0.750  1.0
  Ti  Ti7  1  0.500  0.750  0.250  1.0
  Mn  Mn8  1  0.500  0.750  0.750  1.0
  Mn  Mn9  1  0.500  0.250  0.250  1.0
  Mn  Mn10  1  0.007  0.001  0.000  1.0
  Mn  Mn11  1  0.993  0.499  0.500  1.0
  Mn  Mn12  1  0.000  0.250  0.250  1.0
  Mn  Mn13  1  0.000  0.750  0.750  1.0
  Mn  Mn14  1  0.501  0.998  0.507  1.0
  Mn  Mn15  1  0.499  0.502  0.993  1.0
  O  O16  1  0.243  0.643  0.102  1.0
  O  O17  1  0.275  0.133  0.636  1.0
  O  O18  1  0.725  0.367  0.864  1.0
  O  O19  1  0.757  0.857  0.399  1.0
  O  O20  1  0.782  0.864  0.864  1.0
  O  O21  1  0.736  0.370  0.363  1.0
  O  O22  1  0.264  0.130  0.137  1.0
  O  O23  1  0.218  0.636  0.637  1.0
  O  O24  1  0.268  0.864  0.360  1.0
  O  O25  1  0.269  0.359  0.878  1.0
  O  O26  1  0.715  0.627  0.588  1.0
  O  O27  1  0.735  0.128  0.094  1.0
  O  O28  1  0.265  0.372  0.406  1.0
  O  O29  1  0.285  0.874  0.912  1.0
  O  O30  1  0.731  0.141  0.622  1.0
  O  O31  1  0.732  0.636  0.139  1.0
[/CIF]
.
The structure described by Li3TiMn4O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three 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 Li(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(4)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)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 Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form MnO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-12°. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with three 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 Ti(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Ti(2), one Mn(5), and one Mn(6) atom to form OLi3TiMn2 octahedra that share corners with three equivalent O(1)Li3TiMn2 octahedra, corners with three equivalent O(2)Li3TiMn2 octahedra,  an edgeedge with one O(4)Li2Mn4 octahedra,  an edgeedge with one O(6)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li2TiMn3 octahedra, edges with three equivalent O(3)Li2Mn4 octahedra, edges with three equivalent O(5)Li2TiMn3 octahedra, and edges with three equivalent O(7)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Ti(1), one Mn(4), and one Mn(6) atom to form OLi3TiMn2 octahedra that share corners with three equivalent O(1)Li3TiMn2 octahedra, corners with three equivalent O(2)Li3TiMn2 octahedra,  an edgeedge with one O(3)Li2Mn4 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(7)Li2TiMn3 octahedra, edges with three equivalent O(4)Li2Mn4 octahedra, edges with three equivalent O(6)Li2TiMn3 octahedra, and edges with three equivalent O(8)Li2TiMn3 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Mn(1), one Mn(3), one Mn(5), and one Mn(6) atom to form distorted OLi2Mn4 octahedra that share corners with three equivalent O(3)Li2Mn4 octahedra, corners with three equivalent O(4)Li2Mn4 octahedra,  an edgeedge with one O(6)Li2TiMn3 octahedra,  an edgeedge with one O(8)Li2TiMn3 octahedra,  an edgeedge with one O(2)Li3TiMn2 octahedra, edges with three equivalent O(5)Li2TiMn3 octahedra, edges with three equivalent O(7)Li2TiMn3 octahedra, and edges with three equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(2), one Li(4), one Mn(2), one Mn(3), one Mn(4), and one Mn(6) atom to form OLi2Mn4 octahedra that share corners with three equivalent O(3)Li2Mn4 octahedra, corners with three equivalent O(4)Li2Mn4 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(7)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3TiMn2 octahedra, edges with three equivalent O(6)Li2TiMn3 octahedra, edges with three equivalent O(8)Li2TiMn3 octahedra, and edges with three equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Ti(2), one Mn(1), one Mn(3), and one Mn(6) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(5)Li2TiMn3 octahedra, corners with three equivalent O(6)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2Mn4 octahedra,  an edgeedge with one O(8)Li2TiMn3 octahedra,  an edgeedge with one O(2)Li3TiMn2 octahedra, edges with three equivalent O(3)Li2Mn4 octahedra, edges with three equivalent O(7)Li2TiMn3 octahedra, and edges with three equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Ti(1), one Mn(2), one Mn(3), and one Mn(6) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(5)Li2TiMn3 octahedra, corners with three equivalent O(6)Li2TiMn3 octahedra,  an edgeedge with one O(3)Li2Mn4 octahedra,  an edgeedge with one O(7)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3TiMn2 octahedra, edges with three equivalent O(4)Li2Mn4 octahedra, edges with three equivalent O(8)Li2TiMn3 octahedra, and edges with three equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Ti(2), one Mn(1), one Mn(3), and one Mn(5) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(7)Li2TiMn3 octahedra, corners with three equivalent O(8)Li2TiMn3 octahedra,  an edgeedge with one O(4)Li2Mn4 octahedra,  an edgeedge with one O(6)Li2TiMn3 octahedra,  an edgeedge with one O(2)Li3TiMn2 octahedra, edges with three equivalent O(3)Li2Mn4 octahedra, edges with three equivalent O(5)Li2TiMn3 octahedra, and edges with three equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), one Ti(1), one Mn(2), one Mn(3), and one Mn(4) atom to form OLi2TiMn3 octahedra that share corners with three equivalent O(7)Li2TiMn3 octahedra, corners with three equivalent O(8)Li2TiMn3 octahedra,  an edgeedge with one O(3)Li2Mn4 octahedra,  an edgeedge with one O(5)Li2TiMn3 octahedra,  an edgeedge with one O(1)Li3TiMn2 octahedra, edges with three equivalent O(4)Li2Mn4 octahedra, edges with three equivalent O(6)Li2TiMn3 octahedra, and edges with three equivalent O(2)Li3TiMn2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.136
_cell_length_b   10.603
_cell_length_c   6.167
_cell_angle_alpha   88.627
_cell_angle_beta   120.408
_cell_angle_gamma   74.975
_symmetry_Int_Tables_number   1
_cell_volume   328.406
_cell_formula_units_Z   2
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  1.000  0.499  1.000  1.0
  Li  Li1  1  0.000  0.001  0.500  1.0
  Li  Li2  1  1.000  0.250  0.750  1.0
  Li  Li3  1  1.000  0.750  0.250  1.0
  Li  Li4  1  0.522  0.485  0.507  1.0
  Li  Li5  1  0.478  0.015  0.993  1.0
  Ti  Ti6  1  0.500  0.250  0.750  1.0
  Ti  Ti7  1  0.500  0.750  0.250  1.0
  Mn  Mn8  1  0.500  0.750  0.750  1.0
  Mn  Mn9  1  0.500  0.250  0.250  1.0
  Mn  Mn10  1  0.007  0.001  0.000  1.0
  Mn  Mn11  1  0.993  0.499  0.500  1.0
  Mn  Mn12  1  0.000  0.250  0.250  1.0
  Mn  Mn13  1  0.000  0.750  0.750  1.0
  Mn  Mn14  1  0.501  0.998  0.507  1.0
  Mn  Mn15  1  0.499  0.502  0.993  1.0
  O  O16  1  0.243  0.643  0.102  1.0
  O  O17  1  0.275  0.133  0.636  1.0
  O  O18  1  0.725  0.367  0.864  1.0
  O  O19  1  0.757  0.857  0.399  1.0
  O  O20  1  0.782  0.864  0.864  1.0
  O  O21  1  0.736  0.370  0.363  1.0
  O  O22  1  0.264  0.130  0.137  1.0
  O  O23  1  0.218  0.636  0.637  1.0
  O  O24  1  0.268  0.864  0.360  1.0
  O  O25  1  0.269  0.359  0.878  1.0
  O  O26  1  0.715  0.627  0.588  1.0
  O  O27  1  0.735  0.128  0.094  1.0
  O  O28  1  0.265  0.372  0.406  1.0
  O  O29  1  0.285  0.874  0.912  1.0
  O  O30  1  0.731  0.141  0.622  1.0
  O  O31  1  0.732  0.636  0.139  1.0
[/CIF]
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