The compound described by LiMnTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   6.020
_cell_length_c   5.877
_cell_angle_alpha   61.490
_cell_angle_beta   89.863
_cell_angle_gamma   61.490
_symmetry_Int_Tables_number   1
_cell_volume   153.589
_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  0.375  0.750  0.125  1.0
  Li  Li1  1  0.625  0.250  0.875  1.0
  Mn  Mn2  1  0.999  0.501  0.999  1.0
  Mn  Mn3  1  0.501  1.000  0.501  1.0
  O  O4  1  0.793  0.457  0.271  1.0
  O  O5  1  0.229  0.043  0.707  1.0
  O  O6  1  0.772  0.957  0.293  1.0
  O  O7  1  0.207  0.543  0.728  1.0
  O  O8  1  0.215  0.501  0.249  1.0
  O  O9  1  0.251  0.999  0.285  1.0
  O  O10  1  0.783  0.499  0.749  1.0
  O  O11  1  0.751  0.001  0.717  1.0
  Ti  Ti12  1  0.999  0.501  0.498  1.0
  Ti  Ti13  1  0.002  0.999  0.501  1.0
[/CIF]
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The compound described by LiMnTiO4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(1), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiMnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   6.020
_cell_length_c   5.877
_cell_angle_alpha   61.490
_cell_angle_beta   89.863
_cell_angle_gamma   61.490
_symmetry_Int_Tables_number   1
_cell_volume   153.589
_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  0.375  0.750  0.125  1.0
  Li  Li1  1  0.625  0.250  0.875  1.0
  Mn  Mn2  1  0.999  0.501  0.999  1.0
  Mn  Mn3  1  0.501  1.000  0.501  1.0
  O  O4  1  0.793  0.457  0.271  1.0
  O  O5  1  0.229  0.043  0.707  1.0
  O  O6  1  0.772  0.957  0.293  1.0
  O  O7  1  0.207  0.543  0.728  1.0
  O  O8  1  0.215  0.501  0.249  1.0
  O  O9  1  0.251  0.999  0.285  1.0
  O  O10  1  0.783  0.499  0.749  1.0
  O  O11  1  0.751  0.001  0.717  1.0
  Ti  Ti12  1  0.999  0.501  0.498  1.0
  Ti  Ti13  1  0.002  0.999  0.501  1.0
[/CIF]
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