The material described by LiH5TeO6 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(5) and one O(7) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(6) and one O(8) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(6) and one O(7) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(5) and one O(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(1) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(12) and one O(2) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one O(10) and one O(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(10) and one O(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(11) and one O(12) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the second Te site, Te(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(2), one H(5), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one H(6), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one H(7), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(1), one H(8), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one H(1), one H(4), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one H(2), one H(3), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(2), one H(1), one H(3), and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(2), one H(2), one H(4), and one Te(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Li(2), one H(9), and one Te(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one H(7), one H(9), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Li(1), one H(10), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one H(10), one H(6), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTeH5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.615
_cell_length_b   7.698
_cell_length_c   10.887
_cell_angle_alpha   45.012
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.367
_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  0.999  0.509  0.989  1.0
  Li  Li1  1  0.001  0.509  0.489  1.0
  Li  Li2  1  0.502  0.012  0.498  1.0
  Li  Li3  1  0.498  0.012  0.998  1.0
  Te  Te4  1  0.497  0.491  0.998  1.0
  Te  Te5  1  0.503  0.491  0.498  1.0
  Te  Te6  1  0.994  0.988  0.512  1.0
  Te  Te7  1  0.006  0.988  0.012  1.0
  H  H8  1  0.262  0.779  0.936  1.0
  H  H9  1  0.255  0.218  0.567  1.0
  H  H10  1  0.761  0.151  0.285  1.0
  H  H11  1  0.756  0.850  0.216  1.0
  H  H12  1  0.745  0.218  0.067  1.0
  H  H13  1  0.738  0.779  0.436  1.0
  H  H14  1  0.244  0.850  0.716  1.0
  H  H15  1  0.239  0.151  0.785  1.0
  H  H16  1  0.284  0.256  0.240  1.0
  H  H17  1  0.281  0.740  0.266  1.0
  H  H18  1  0.778  0.239  0.502  1.0
  H  H19  1  0.786  0.773  0.993  1.0
  H  H20  1  0.719  0.740  0.766  1.0
  H  H21  1  0.716  0.256  0.740  1.0
  H  H22  1  0.214  0.773  0.493  1.0
  H  H23  1  0.222  0.239  0.002  1.0
  H  H24  1  0.561  0.530  0.204  1.0
  H  H25  1  0.061  0.438  0.266  1.0
  H  H26  1  0.439  0.530  0.704  1.0
  H  H27  1  0.939  0.438  0.766  1.0
  O  O28  1  0.410  0.224  0.237  1.0
  O  O29  1  0.408  0.775  0.270  1.0
  O  O30  1  0.907  0.199  0.538  1.0
  O  O31  1  0.911  0.816  0.954  1.0
  O  O32  1  0.592  0.775  0.770  1.0
  O  O33  1  0.590  0.224  0.737  1.0
  O  O34  1  0.089  0.816  0.454  1.0
  O  O35  1  0.093  0.199  0.038  1.0
  O  O36  1  0.265  0.659  0.925  1.0
  O  O37  1  0.265  0.339  0.577  1.0
  O  O38  1  0.764  0.008  0.417  1.0
  O  O39  1  0.767  0.992  0.085  1.0
  O  O40  1  0.735  0.339  0.077  1.0
  O  O41  1  0.735  0.659  0.425  1.0
  O  O42  1  0.233  0.992  0.585  1.0
  O  O43  1  0.236  0.008  0.917  1.0
  O  O44  1  0.569  0.655  0.072  1.0
  O  O45  1  0.575  0.337  0.429  1.0
  O  O46  1  0.068  0.299  0.273  1.0
  O  O47  1  0.076  0.694  0.235  1.0
  O  O48  1  0.425  0.337  0.929  1.0
  O  O49  1  0.431  0.655  0.572  1.0
  O  O50  1  0.924  0.694  0.735  1.0
  O  O51  1  0.932  0.299  0.773  1.0
[/CIF]
.
The material described by LiH5TeO6 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(5) and one O(7) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(6) and one O(8) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(6) and one O(7) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(5) and one O(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(1) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one O(12) and one O(2) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one O(10) and one O(3) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(4) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(10) and one O(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(11) and one O(12) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. In the second Te site, Te(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form TeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-53°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(2), one H(5), and one Te(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one H(6), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one H(7), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(1), one H(8), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one H(1), one H(4), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Li(1), one H(2), one H(3), and one Te(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(2), one H(1), one H(3), and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(2), one H(2), one H(4), and one Te(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Li(2), one H(9), and one Te(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one H(7), one H(9), and one Te(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Li(1), one H(10), and one Te(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one H(10), one H(6), and one Te(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTeH5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.615
_cell_length_b   7.698
_cell_length_c   10.887
_cell_angle_alpha   45.012
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.367
_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  0.999  0.509  0.989  1.0
  Li  Li1  1  0.001  0.509  0.489  1.0
  Li  Li2  1  0.502  0.012  0.498  1.0
  Li  Li3  1  0.498  0.012  0.998  1.0
  Te  Te4  1  0.497  0.491  0.998  1.0
  Te  Te5  1  0.503  0.491  0.498  1.0
  Te  Te6  1  0.994  0.988  0.512  1.0
  Te  Te7  1  0.006  0.988  0.012  1.0
  H  H8  1  0.262  0.779  0.936  1.0
  H  H9  1  0.255  0.218  0.567  1.0
  H  H10  1  0.761  0.151  0.285  1.0
  H  H11  1  0.756  0.850  0.216  1.0
  H  H12  1  0.745  0.218  0.067  1.0
  H  H13  1  0.738  0.779  0.436  1.0
  H  H14  1  0.244  0.850  0.716  1.0
  H  H15  1  0.239  0.151  0.785  1.0
  H  H16  1  0.284  0.256  0.240  1.0
  H  H17  1  0.281  0.740  0.266  1.0
  H  H18  1  0.778  0.239  0.502  1.0
  H  H19  1  0.786  0.773  0.993  1.0
  H  H20  1  0.719  0.740  0.766  1.0
  H  H21  1  0.716  0.256  0.740  1.0
  H  H22  1  0.214  0.773  0.493  1.0
  H  H23  1  0.222  0.239  0.002  1.0
  H  H24  1  0.561  0.530  0.204  1.0
  H  H25  1  0.061  0.438  0.266  1.0
  H  H26  1  0.439  0.530  0.704  1.0
  H  H27  1  0.939  0.438  0.766  1.0
  O  O28  1  0.410  0.224  0.237  1.0
  O  O29  1  0.408  0.775  0.270  1.0
  O  O30  1  0.907  0.199  0.538  1.0
  O  O31  1  0.911  0.816  0.954  1.0
  O  O32  1  0.592  0.775  0.770  1.0
  O  O33  1  0.590  0.224  0.737  1.0
  O  O34  1  0.089  0.816  0.454  1.0
  O  O35  1  0.093  0.199  0.038  1.0
  O  O36  1  0.265  0.659  0.925  1.0
  O  O37  1  0.265  0.339  0.577  1.0
  O  O38  1  0.764  0.008  0.417  1.0
  O  O39  1  0.767  0.992  0.085  1.0
  O  O40  1  0.735  0.339  0.077  1.0
  O  O41  1  0.735  0.659  0.425  1.0
  O  O42  1  0.233  0.992  0.585  1.0
  O  O43  1  0.236  0.008  0.917  1.0
  O  O44  1  0.569  0.655  0.072  1.0
  O  O45  1  0.575  0.337  0.429  1.0
  O  O46  1  0.068  0.299  0.273  1.0
  O  O47  1  0.076  0.694  0.235  1.0
  O  O48  1  0.425  0.337  0.929  1.0
  O  O49  1  0.431  0.655  0.572  1.0
  O  O50  1  0.924  0.694  0.735  1.0
  O  O51  1  0.932  0.299  0.773  1.0
[/CIF]
.