The crystal structure described by Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, corners with four equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Te site, Te(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third Te site, Te(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Te(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Te(1) and one Te(3) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(1) and one Te(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(1), and one Te(2) atom to form a mixture of distorted edge and corner-sharing OLi2TiTe trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Te(2) and one Te(3) atom. is represented by the CIF card [CIF]
data_Li2Ti(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.445
_cell_length_b   5.017
_cell_length_c   5.217
_cell_angle_alpha   89.237
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.990
_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  0.697  0.000  0.500  1.0
  Li  Li1  1  0.817  0.500  0.500  1.0
  Ti  Ti2  1  0.907  0.000  0.000  1.0
  Te  Te3  1  0.589  0.500  0.000  1.0
  Te  Te4  1  0.080  0.000  0.500  1.0
  Te  Te5  1  0.390  0.500  0.500  1.0
  O  O6  1  0.741  0.259  0.861  1.0
  O  O7  1  0.419  0.296  0.818  1.0
  O  O8  1  0.067  0.196  0.809  1.0
  O  O9  1  0.569  0.707  0.672  1.0
  O  O10  1  0.909  0.798  0.672  1.0
  O  O11  1  0.243  0.752  0.642  1.0
  O  O12  1  0.243  0.248  0.358  1.0
  O  O13  1  0.909  0.202  0.328  1.0
  O  O14  1  0.569  0.293  0.328  1.0
  O  O15  1  0.067  0.804  0.191  1.0
  O  O16  1  0.419  0.704  0.182  1.0
  O  O17  1  0.741  0.741  0.139  1.0
[/CIF]
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The crystal structure described by Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Te(3)O6 octahedra, corners with four equivalent Te(1)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with two equivalent Te(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second Te site, Te(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third Te site, Te(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Te(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one Te(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Te(1) and one Te(3) atom. In the third O site, O(3) is bonded in a water-like geometry to one Ti(1) and one Te(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Te(1), and one Te(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(1), and one Te(2) atom to form a mixture of distorted edge and corner-sharing OLi2TiTe trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Te(2) and one Te(3) atom. is represented by the CIF card [CIF]
data_Li2Ti(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.445
_cell_length_b   5.017
_cell_length_c   5.217
_cell_angle_alpha   89.237
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.990
_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  0.697  0.000  0.500  1.0
  Li  Li1  1  0.817  0.500  0.500  1.0
  Ti  Ti2  1  0.907  0.000  0.000  1.0
  Te  Te3  1  0.589  0.500  0.000  1.0
  Te  Te4  1  0.080  0.000  0.500  1.0
  Te  Te5  1  0.390  0.500  0.500  1.0
  O  O6  1  0.741  0.259  0.861  1.0
  O  O7  1  0.419  0.296  0.818  1.0
  O  O8  1  0.067  0.196  0.809  1.0
  O  O9  1  0.569  0.707  0.672  1.0
  O  O10  1  0.909  0.798  0.672  1.0
  O  O11  1  0.243  0.752  0.642  1.0
  O  O12  1  0.243  0.248  0.358  1.0
  O  O13  1  0.909  0.202  0.328  1.0
  O  O14  1  0.569  0.293  0.328  1.0
  O  O15  1  0.067  0.804  0.191  1.0
  O  O16  1  0.419  0.704  0.182  1.0
  O  O17  1  0.741  0.741  0.139  1.0
[/CIF]
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