data_Li2Ti3MnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53
_cell_length_b   8.53
_cell_length_c   8.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti3MnO8
_chemical_formula_sum   'Li8 Ti12 Mn4 O32'
_cell_volume   619.92
_cell_formula_units_Z   4
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  0.34  0.19  0.45  1.0
  Li  Li1  1  0.37  0.11  0.15  1.0
  Li  Li2  1  0.42  0.42  0.42  1.0
  Li  Li3  1  0.45  0.34  0.19  1.0
  Li  Li4  1  0.08  0.08  0.08  1.0
  Li  Li5  1  0.11  0.15  0.37  1.0
  Li  Li6  1  0.15  0.37  0.11  1.0
  Li  Li7  1  0.19  0.45  0.34  1.0
  Ti  Ti8  1  0.26  0.04  0.36  1.0
  Ti  Ti9  1  0.3  0.43  0.27  1.0
  Ti  Ti10  1  0.36  0.26  0.04  1.0
  Ti  Ti11  1  0.43  0.27  0.3  1.0
  Ti  Ti12  1  0.48  0.1  0.53  1.0
  Ti  Ti13  1  0.53  0.48  0.1  1.0
  Ti  Ti14  1  1.0  0.22  0.17  1.0
  Ti  Ti15  1  0.04  0.36  0.26  1.0
  Ti  Ti16  1  0.1  0.53  0.48  1.0
  Ti  Ti17  1  0.17  1.0  0.22  1.0
  Ti  Ti18  1  0.22  0.17  1.0  1.0
  Ti  Ti19  1  0.27  0.3  0.43  1.0
  Mn  Mn20  1  0.28  0.51  0.01  1.0
  Mn  Mn21  1  0.51  0.01  0.28  1.0
  Mn  Mn22  1  0.01  0.28  0.51  1.0
  Mn  Mn23  1  0.25  0.25  0.25  1.0
  O  O24  1  0.15  0.36  0.61  1.0
  O  O25  1  0.18  0.38  0.1  1.0
  O  O26  1  0.21  0.95  0.31  1.0
  O  O27  1  0.36  0.61  0.15  1.0
  O  O28  1  0.32  0.52  0.05  1.0
  O  O29  1  0.45  0.34  0.19  1.0
  O  O30  1  0.48  0.05  0.27  1.0
  O  O31  1  0.52  0.05  0.32  1.0
  O  O32  1  0.27  0.48  0.05  1.0
  O  O33  1  0.31  0.47  0.01  1.0
  O  O34  1  0.34  0.19  0.45  1.0
  O  O35  1  0.47  0.01  0.31  1.0
  O  O36  1  0.43  0.92  0.88  1.0
  O  O37  1  0.58  0.58  0.58  1.0
  O  O38  1  0.61  0.15  0.36  1.0
  O  O39  1  0.64  0.17  0.35  1.0
  O  O40  1  0.88  0.43  0.92  1.0
  O  O41  1  0.92  0.88  0.43  1.0
  O  O42  1  0.95  0.31  0.21  1.0
  O  O43  1  0.1  0.18  0.38  1.0
  O  O44  1  0.05  0.27  0.48  1.0
  O  O45  1  0.19  0.45  0.34  1.0
  O  O46  1  0.22  0.21  0.25  1.0
  O  O47  1  0.25  0.22  0.21  1.0
  O  O48  1  0.01  0.31  0.47  1.0
  O  O49  1  0.05  0.32  0.52  1.0
  O  O50  1  0.07  0.07  0.07  1.0
  O  O51  1  0.21  0.25  0.22  1.0
  O  O52  1  0.17  0.35  0.64  1.0
  O  O53  1  0.31  0.21  0.95  1.0
  O  O54  1  0.35  0.64  0.17  1.0
  O  O55  1  0.38  0.1  0.18  1.0

data_Li2Ti3MnO8
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.06
_cell_length_b   12.06
_cell_length_c   14.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Li2Ti3MnO8
_chemical_formula_sum   'Li24 Ti36 Mn12 O96'
_cell_volume   1859.75
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.02  0.88  0.33  1.0
  Li  Li1  9  0.16  0.06  0.21  1.0
  Li  Li2  3  0.0  0.0  0.08  1.0
  Li  Li3  3  0.0  0.0  0.42  1.0
  Ti  Ti4  9  0.04  0.91  0.13  1.0
  Ti  Ti5  9  0.04  0.86  0.22  1.0
  Ti  Ti6  9  0.06  0.55  0.04  1.0
  Ti  Ti7  9  0.1  0.03  0.33  1.0
  Mn  Mn8  9  0.01  0.26  0.27  1.0
  Mn  Mn9  3  0.0  0.0  0.25  1.0
  O  O10  9  0.0  0.21  0.27  1.0
  O  O11  9  0.01  0.87  0.33  1.0
  O  O12  9  0.02  0.53  0.41  1.0
  O  O13  9  0.02  0.25  0.29  1.0
  O  O14  9  0.03  0.02  0.23  1.0
  O  O15  9  0.05  0.26  0.26  1.0
  O  O16  9  0.05  0.84  0.16  1.0
  O  O17  9  0.11  0.43  0.04  1.0
  O  O18  9  0.11  0.41  0.05  1.0
  O  O19  9  0.16  0.04  0.22  1.0
  O  O20  3  0.0  0.0  0.07  1.0
  O  O21  3  0.0  0.0  0.58  1.0

Li Li Li Li Li Li Li Li Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Mn Mn Mn Mn O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o o 0 12 o o o 0 19 o o o 1 55 o o o 1 36 o - - 2 19 o o o 2 9 o o o 2 11 o o o 2 37 o o o 3 29 o o o 3 11 o o o 3 13 o o o 4 50 o o o 4 36 o - - 4 40 - o - 4 41 - - o 5 43 o o o 5 41 - - o 6 25 o o o 6 40 - o - 7 45 o o o 7 9 o o o 7 16 o o o 8 26 o - o 8 41 - - o 9 45 o o o 10 53 o o - 10 36 o - - 11 29 o o o 12 35 o o o 12 34 o o o 12 31 o o o 12 38 o o o 12 36 o - o 13 33 o o o 13 29 o o o 13 28 o o o 13 27 o o o 13 40 o o - 14 42 o o o 14 40 o o - 15 42 - o o 15 40 - o - 16 48 o o o 16 49 o o o 16 45 o o o 16 24 o o o 16 41 - o o 17 26 o o o 17 41 - o o 18 53 o o o 18 36 o - o 19 34 o o o 20 32 o o o 20 33 o o o 20 28 o o o 20 40 - o - 21 35 o o o 21 30 o o o 21 31 o o o 21 36 o - - 22 48 o o o 22 44 o o o 22 49 o o o 22 41 - - o 23 46 o o o 23 51 o o o 23 47 o o o 24 52 o o o 24 40 - o o 25 40 - o - 26 41 - o o 27 54 o o o 27 36 o o - 28 33 o o o 28 32 o o o 30 35 o o o 30 31 o o o 30 36 o - - 31 35 o o o 32 33 o o o 32 40 - o - 36 54 o o + 36 55 o + + 36 50 o + + 36 53 o + o 38 39 o o o 38 41 o - o 39 41 o - o 40 52 + o o 40 50 + o + 40 42 o o + 41 50 + + o 41 43 + + o 41 44 + + o 44 48 o o o 44 49 o o o 46 51 o o o 46 47 o o o 47 51 o o o 48 49 o o o 
Li2MnTi3O8 crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of twelve lithium monohydrate molecules, nine water atoms, three Li4Ti12Mn3O22 clusters, and three MnO3 clusters. In each Li4Ti12Mn3O22 cluster, there are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Ti(3) and one O(5) atom. The Li(1)-Ti(3) bond length is 1.60 Å. The Li(1)-O(5) bond length is 0.04 Å. In the second Li site, Li(3) is bonded in a 4-coordinate geometry to three equivalent Ti(2) and one O(9) atom. All Li(3)-Ti(2) bond lengths are 1.63 Å. The Li(3)-O(9) bond length is 2.35 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 1-coordinate geometry to one O(3) and one O(7) atom. The Ti(1)-O(3) bond length is 0.97 Å. The Ti(1)-O(7) bond length is 1.87 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Li(3), one O(1), and one O(5) atom. The Ti(2)-O(1) bond length is 1.90 Å. The Ti(2)-O(5) bond length is 1.18 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Li(1), one O(1), and one O(4) atom. The Ti(3)-O(1) bond length is 1.83 Å. The Ti(3)-O(4) bond length is 1.87 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one O(3) atom. The Ti(4)-O(3) bond length is 0.97 Å. Mn(1) is bonded in a 3-coordinate geometry to one O(4), one O(6), and one O(7) atom. The Mn(1)-O(4) bond length is 0.47 Å. The Mn(1)-O(6) bond length is 0.47 Å. The Mn(1)-O(7) bond length is 0.47 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(3), one O(10), and one O(4) atom. The O(1)-O(10) bond length is 0.36 Å. The O(1)-O(4) bond length is 1.20 Å. In the second O site, O(3) is bonded in a water-like geometry to one Ti(1) and one Ti(4) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Ti(3), one Mn(1), one O(1), and one O(7) atom. The O(4)-O(7) bond length is 0.52 Å. In the fourth O site, O(5) is bonded in a single-bond geometry to one Li(1) and one Ti(2) atom. In the fifth O site, O(6) is bonded in a distorted single-bond geometry to one Mn(1) and one O(7) atom. The O(6)-O(7) bond length is 0.52 Å. In the sixth O site, O(7) is bonded in a 4-coordinate geometry to one Ti(1), one Mn(1), one O(4), and one O(6) atom. In the seventh O site, O(9) is bonded in a single-bond geometry to one Li(3) atom. In the eighth O site, O(10) is bonded in a single-bond geometry to one O(1) atom. In each MnO3 cluster, Mn(2) is bonded in a 3-coordinate geometry to three equivalent O(11) atoms. All Mn(2)-O(11) bond lengths are 0.47 Å. O(11) is bonded in a single-bond geometry to one Mn(2) atom.