The compound described by Li3Ti4MnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. Mn(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(3), one Ti(2), one Ti(3), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ti(1), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Ti(2), one Ti(3), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(2), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one Ti(4), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Ti(1), one Ti(4), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Ti(2), one Ti(3), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(3), one Ti(1), one Ti(3), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ti(2), and one Ti(3) atom. is represented by the CIF card [CIF]
data_Li3Ti4MnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.457
_cell_length_c   7.454
_cell_angle_alpha   95.956
_cell_angle_beta   90.054
_cell_angle_gamma   90.128
_symmetry_Int_Tables_number   1
_cell_volume   203.612
_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  0.500  0.064  0.209  1.0
  Li  Li1  1  0.997  0.578  0.221  1.0
  Li  Li2  1  0.498  0.056  0.719  1.0
  Ti  Ti3  1  0.007  0.008  0.013  1.0
  Ti  Ti4  1  0.492  0.481  0.490  1.0
  Ti  Ti5  1  0.987  0.012  0.492  1.0
  Ti  Ti6  1  0.520  0.493  0.010  1.0
  Mn  Mn7  1  0.001  0.610  0.701  1.0
  O  O8  1  0.291  0.769  0.591  1.0
  O  O9  1  0.122  0.960  0.263  1.0
  O  O10  1  0.321  0.152  0.956  1.0
  O  O11  1  0.174  0.305  0.595  1.0
  O  O12  1  0.808  0.282  0.081  1.0
  O  O13  1  0.375  0.469  0.260  1.0
  O  O14  1  0.667  0.468  0.764  1.0
  O  O15  1  0.178  0.639  0.929  1.0
  O  O16  1  0.825  0.652  0.471  1.0
  O  O17  1  0.695  0.775  0.082  1.0
  O  O18  1  0.878  0.937  0.763  1.0
  O  O19  1  0.663  0.151  0.460  1.0
[/CIF]
.
The compound described by Li3Ti4MnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(7) atom. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. Mn(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(3), one Ti(2), one Ti(3), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ti(1), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Ti(2), one Ti(3), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(2), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(2), one Ti(4), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Ti(1), one Ti(4), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(2), one Ti(2), one Ti(3), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Ti(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(3), one Ti(1), one Ti(3), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ti(2), and one Ti(3) atom. is represented by the CIF card [CIF]
data_Li3Ti4MnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.457
_cell_length_c   7.454
_cell_angle_alpha   95.956
_cell_angle_beta   90.054
_cell_angle_gamma   90.128
_symmetry_Int_Tables_number   1
_cell_volume   203.612
_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  0.500  0.064  0.209  1.0
  Li  Li1  1  0.997  0.578  0.221  1.0
  Li  Li2  1  0.498  0.056  0.719  1.0
  Ti  Ti3  1  0.007  0.008  0.013  1.0
  Ti  Ti4  1  0.492  0.481  0.490  1.0
  Ti  Ti5  1  0.987  0.012  0.492  1.0
  Ti  Ti6  1  0.520  0.493  0.010  1.0
  Mn  Mn7  1  0.001  0.610  0.701  1.0
  O  O8  1  0.291  0.769  0.591  1.0
  O  O9  1  0.122  0.960  0.263  1.0
  O  O10  1  0.321  0.152  0.956  1.0
  O  O11  1  0.174  0.305  0.595  1.0
  O  O12  1  0.808  0.282  0.081  1.0
  O  O13  1  0.375  0.469  0.260  1.0
  O  O14  1  0.667  0.468  0.764  1.0
  O  O15  1  0.178  0.639  0.929  1.0
  O  O16  1  0.825  0.652  0.471  1.0
  O  O17  1  0.695  0.775  0.082  1.0
  O  O18  1  0.878  0.937  0.763  1.0
  O  O19  1  0.663  0.151  0.460  1.0
[/CIF]
.