The material described by Li2MnTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Mn(1) atoms to form OLi3TiMn2 octahedra that share corners with six equivalent O(1)Li3TiMn2 octahedra, edges with four equivalent O(1)Li3TiMn2 octahedra, and edges with eight equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six equivalent O(2)Li3Ti2Mn octahedra, edges with four equivalent O(2)Li3Ti2Mn octahedra, and edges with eight equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2TiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.008
_cell_length_b   5.220
_cell_length_c   5.363
_cell_angle_alpha   110.793
_cell_angle_beta   89.999
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   78.707
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  1.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  O  O3  1  1.000  0.724  0.275  1.0
  O  O4  1  0.000  0.276  0.725  1.0
  O  O5  1  0.500  0.734  0.723  1.0
  O  O6  1  0.500  0.266  0.277  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Li2MnTiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), and two equivalent Mn(1) atoms to form OLi3TiMn2 octahedra that share corners with six equivalent O(1)Li3TiMn2 octahedra, edges with four equivalent O(1)Li3TiMn2 octahedra, and edges with eight equivalent O(2)Li3Ti2Mn octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Mn(1) atom to form OLi3Ti2Mn octahedra that share corners with six equivalent O(2)Li3Ti2Mn octahedra, edges with four equivalent O(2)Li3Ti2Mn octahedra, and edges with eight equivalent O(1)Li3TiMn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2TiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.008
_cell_length_b   5.220
_cell_length_c   5.363
_cell_angle_alpha   110.793
_cell_angle_beta   89.999
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   78.707
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  1.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  O  O3  1  1.000  0.724  0.275  1.0
  O  O4  1  0.000  0.276  0.725  1.0
  O  O5  1  0.500  0.734  0.723  1.0
  O  O6  1  0.500  0.266  0.277  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
[/CIF]
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