The crystal structure described by Li4TiMn(WO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. In the second Li site, Li(2) 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 third Li site, Li(3) 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 fourth Li site, Li(4) 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. 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 TiO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are two inequivalent W sites. In the first W site, W(1) 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 WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second W site, W(2) 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 WO6 octahedra that share 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 37-40°. Mn(1) 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 MnO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. 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(1), one Li(4), one W(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Ti(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Ti(1), and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Ti(1), and one W(2) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(2), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(2), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ti(1), and one W(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one W(1), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Ti(1), and one W(2) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Ti(1), and one W(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one W(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiMn(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.390
_cell_length_c   7.425
_cell_angle_alpha   85.824
_cell_angle_beta   89.964
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   204.004
_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  0.999  0.429  0.711  1.0
  Li  Li1  1  0.501  0.920  0.214  1.0
  Li  Li2  1  0.000  0.433  0.219  1.0
  Li  Li3  1  0.500  0.929  0.712  1.0
  Mn  Mn4  1  0.501  0.499  0.500  1.0
  O  O5  1  0.700  0.209  0.569  1.0
  O  O6  1  0.880  0.021  0.255  1.0
  O  O7  1  0.680  0.823  0.952  1.0
  O  O8  1  0.801  0.706  0.568  1.0
  O  O9  1  0.195  0.699  0.067  1.0
  O  O10  1  0.618  0.522  0.254  1.0
  O  O11  1  0.383  0.515  0.754  1.0
  O  O12  1  0.815  0.328  0.949  1.0
  O  O13  1  0.192  0.318  0.449  1.0
  O  O14  1  0.308  0.202  0.069  1.0
  O  O15  1  0.117  0.015  0.752  1.0
  O  O16  1  0.311  0.817  0.450  1.0
  Ti  Ti17  1  0.997  0.980  0.991  1.0
  W  W18  1  0.999  0.001  0.495  1.0
  W  W19  1  0.501  0.488  0.000  1.0
[/CIF]
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The crystal structure described by Li4TiMn(WO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. In the second Li site, Li(2) 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 third Li site, Li(3) 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 fourth Li site, Li(4) 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. 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 TiO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are two inequivalent W sites. In the first W site, W(1) 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 WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In the second W site, W(2) 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 WO6 octahedra that share 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 37-40°. Mn(1) 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 MnO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. 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(1), one Li(4), one W(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Ti(1), and one W(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Ti(1), and one W(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Ti(1), and one W(2) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one W(2), and one Mn(1) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one W(2), and one Mn(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Ti(1), and one W(2) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one W(1), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Ti(1), and one W(2) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Ti(1), and one W(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one W(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4TiMn(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.390
_cell_length_c   7.425
_cell_angle_alpha   85.824
_cell_angle_beta   89.964
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   204.004
_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  0.999  0.429  0.711  1.0
  Li  Li1  1  0.501  0.920  0.214  1.0
  Li  Li2  1  0.000  0.433  0.219  1.0
  Li  Li3  1  0.500  0.929  0.712  1.0
  Mn  Mn4  1  0.501  0.499  0.500  1.0
  O  O5  1  0.700  0.209  0.569  1.0
  O  O6  1  0.880  0.021  0.255  1.0
  O  O7  1  0.680  0.823  0.952  1.0
  O  O8  1  0.801  0.706  0.568  1.0
  O  O9  1  0.195  0.699  0.067  1.0
  O  O10  1  0.618  0.522  0.254  1.0
  O  O11  1  0.383  0.515  0.754  1.0
  O  O12  1  0.815  0.328  0.949  1.0
  O  O13  1  0.192  0.318  0.449  1.0
  O  O14  1  0.308  0.202  0.069  1.0
  O  O15  1  0.117  0.015  0.752  1.0
  O  O16  1  0.311  0.817  0.450  1.0
  Ti  Ti17  1  0.997  0.980  0.991  1.0
  W  W18  1  0.999  0.001  0.495  1.0
  W  W19  1  0.501  0.488  0.000  1.0
[/CIF]
.