The material structure described by LiMnTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, 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. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(2), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share corners with six equivalent O(1)LiTi2Mn tetrahedra, corners with three equivalent O(2)LiTiMn2 trigonal pyramids, corners with three equivalent O(3)LiTiMn2 trigonal pyramids,  an edgeedge with one O(1)LiTi2Mn tetrahedra,  an edgeedge with one O(2)LiTiMn2 trigonal pyramid, and  an edgeedge with one O(3)LiTiMn2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six equivalent O(1)LiTi2Mn tetrahedra, corners with three equivalent O(2)LiTiMn2 trigonal pyramids, corners with three equivalent O(3)LiTiMn2 trigonal pyramids, edges with two equivalent O(1)LiTi2Mn tetrahedra, and  an edgeedge with one O(3)LiTiMn2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and two equivalent Mn(1) atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six equivalent O(1)LiTi2Mn tetrahedra, corners with three equivalent O(2)LiTiMn2 trigonal pyramids, corners with three equivalent O(3)LiTiMn2 trigonal pyramids, edges with two equivalent O(1)LiTi2Mn tetrahedra, and  an edgeedge with one O(2)LiTiMn2 trigonal pyramid. is represented by the CIF file [CIF]
data_LiTiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.959
_cell_angle_alpha   92.988
_cell_angle_beta   119.001
_cell_angle_gamma   117.567
_symmetry_Int_Tables_number   1
_cell_volume   153.118
_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  0.750  0.875  0.125  1.0
  Li  Li1  1  0.250  0.125  0.875  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.468  0.732  0.263  1.0
  O  O5  1  0.032  0.295  0.263  1.0
  O  O6  1  0.968  0.705  0.737  1.0
  O  O7  1  0.532  0.268  0.737  1.0
  O  O8  1  0.015  0.734  0.248  1.0
  O  O9  1  0.484  0.734  0.718  1.0
  O  O10  1  0.985  0.266  0.752  1.0
  O  O11  1  0.516  0.266  0.282  1.0
  Ti  Ti12  1  1.000  0.500  1.000  1.0
  Ti  Ti13  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by LiMnTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, 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. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Ti(2), and one Mn(1) atom to form distorted OLiTi2Mn tetrahedra that share corners with six equivalent O(1)LiTi2Mn tetrahedra, corners with three equivalent O(2)LiTiMn2 trigonal pyramids, corners with three equivalent O(3)LiTiMn2 trigonal pyramids,  an edgeedge with one O(1)LiTi2Mn tetrahedra,  an edgeedge with one O(2)LiTiMn2 trigonal pyramid, and  an edgeedge with one O(3)LiTiMn2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Mn(1) atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six equivalent O(1)LiTi2Mn tetrahedra, corners with three equivalent O(2)LiTiMn2 trigonal pyramids, corners with three equivalent O(3)LiTiMn2 trigonal pyramids, edges with two equivalent O(1)LiTi2Mn tetrahedra, and  an edgeedge with one O(3)LiTiMn2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Ti(2), and two equivalent Mn(1) atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with six equivalent O(1)LiTi2Mn tetrahedra, corners with three equivalent O(2)LiTiMn2 trigonal pyramids, corners with three equivalent O(3)LiTiMn2 trigonal pyramids, edges with two equivalent O(1)LiTi2Mn tetrahedra, and  an edgeedge with one O(2)LiTiMn2 trigonal pyramid. is represented by the CIF file [CIF]
data_LiTiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.956
_cell_length_b   5.956
_cell_length_c   5.959
_cell_angle_alpha   92.988
_cell_angle_beta   119.001
_cell_angle_gamma   117.567
_symmetry_Int_Tables_number   1
_cell_volume   153.118
_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  0.750  0.875  0.125  1.0
  Li  Li1  1  0.250  0.125  0.875  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.468  0.732  0.263  1.0
  O  O5  1  0.032  0.295  0.263  1.0
  O  O6  1  0.968  0.705  0.737  1.0
  O  O7  1  0.532  0.268  0.737  1.0
  O  O8  1  0.015  0.734  0.248  1.0
  O  O9  1  0.484  0.734  0.718  1.0
  O  O10  1  0.985  0.266  0.752  1.0
  O  O11  1  0.516  0.266  0.282  1.0
  Ti  Ti12  1  1.000  0.500  1.000  1.0
  Ti  Ti13  1  0.500  0.500  0.500  1.0
[/CIF]
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