The material structure described by Li2TeO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 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(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Li(2)O6 octahedra and corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Te(1)O6 octahedra. Te(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), and two equivalent Te(1) atoms to form distorted OLi2Te2 trigonal pyramids that share corners with six equivalent O(2)Li3Te tetrahedra, corners with six equivalent O(1)Li2Te2 trigonal pyramids, edges with two equivalent O(2)Li3Te tetrahedra, and  an edgeedge with one O(1)Li2Te2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one Te(1) atom to form distorted OLi3Te tetrahedra that share corners with six equivalent O(2)Li3Te tetrahedra, corners with six equivalent O(1)Li2Te2 trigonal pyramids,  an edgeedge with one O(2)Li3Te tetrahedra, and edges with two equivalent O(1)Li2Te2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   8.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.694
_cell_formula_units_Z   4
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  0.746  0.746  0.875  1.0
  Li  Li1  1  0.254  0.746  0.125  1.0
  Li  Li2  1  0.746  0.254  0.625  1.0
  Li  Li3  1  0.254  0.254  0.375  1.0
  Li  Li4  1  0.706  0.500  0.250  1.0
  Li  Li5  1  0.500  0.294  0.000  1.0
  Li  Li6  1  0.500  0.706  0.500  1.0
  Li  Li7  1  0.294  0.500  0.750  1.0
  Te  Te8  1  0.000  0.729  0.500  1.0
  Te  Te9  1  0.271  0.000  0.750  1.0
  Te  Te10  1  0.729  0.000  0.250  1.0
  Te  Te11  1  0.000  0.271  0.000  1.0
  O  O12  1  0.225  0.980  0.515  1.0
  O  O13  1  0.775  0.980  0.485  1.0
  O  O14  1  0.020  0.225  0.765  1.0
  O  O15  1  0.775  0.020  0.015  1.0
  O  O16  1  0.232  0.470  0.005  1.0
  O  O17  1  0.530  0.232  0.255  1.0
  O  O18  1  0.470  0.768  0.755  1.0
  O  O19  1  0.232  0.530  0.495  1.0
  O  O20  1  0.768  0.470  0.995  1.0
  O  O21  1  0.768  0.530  0.505  1.0
  O  O22  1  0.470  0.232  0.745  1.0
  O  O23  1  0.530  0.768  0.245  1.0
  O  O24  1  0.980  0.225  0.235  1.0
  O  O25  1  0.225  0.020  0.985  1.0
  O  O26  1  0.980  0.775  0.265  1.0
  O  O27  1  0.020  0.775  0.735  1.0
[/CIF]
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The material structure described by Li2TeO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 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(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Li(2)O6 octahedra and corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Te(1)O6 octahedra. Te(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), and two equivalent Te(1) atoms to form distorted OLi2Te2 trigonal pyramids that share corners with six equivalent O(2)Li3Te tetrahedra, corners with six equivalent O(1)Li2Te2 trigonal pyramids, edges with two equivalent O(2)Li3Te tetrahedra, and  an edgeedge with one O(1)Li2Te2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one Te(1) atom to form distorted OLi3Te tetrahedra that share corners with six equivalent O(2)Li3Te tetrahedra, corners with six equivalent O(1)Li2Te2 trigonal pyramids,  an edgeedge with one O(2)Li3Te tetrahedra, and edges with two equivalent O(1)Li2Te2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   8.253
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   299.694
_cell_formula_units_Z   4
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  0.746  0.746  0.875  1.0
  Li  Li1  1  0.254  0.746  0.125  1.0
  Li  Li2  1  0.746  0.254  0.625  1.0
  Li  Li3  1  0.254  0.254  0.375  1.0
  Li  Li4  1  0.706  0.500  0.250  1.0
  Li  Li5  1  0.500  0.294  0.000  1.0
  Li  Li6  1  0.500  0.706  0.500  1.0
  Li  Li7  1  0.294  0.500  0.750  1.0
  Te  Te8  1  0.000  0.729  0.500  1.0
  Te  Te9  1  0.271  0.000  0.750  1.0
  Te  Te10  1  0.729  0.000  0.250  1.0
  Te  Te11  1  0.000  0.271  0.000  1.0
  O  O12  1  0.225  0.980  0.515  1.0
  O  O13  1  0.775  0.980  0.485  1.0
  O  O14  1  0.020  0.225  0.765  1.0
  O  O15  1  0.775  0.020  0.015  1.0
  O  O16  1  0.232  0.470  0.005  1.0
  O  O17  1  0.530  0.232  0.255  1.0
  O  O18  1  0.470  0.768  0.755  1.0
  O  O19  1  0.232  0.530  0.495  1.0
  O  O20  1  0.768  0.470  0.995  1.0
  O  O21  1  0.768  0.530  0.505  1.0
  O  O22  1  0.470  0.232  0.745  1.0
  O  O23  1  0.530  0.768  0.245  1.0
  O  O24  1  0.980  0.225  0.235  1.0
  O  O25  1  0.225  0.020  0.985  1.0
  O  O26  1  0.980  0.775  0.265  1.0
  O  O27  1  0.020  0.775  0.735  1.0
[/CIF]
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