The material structure described by LiHTeO4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. H(1) is bonded in a linear geometry to one O(1) and one O(2) atom. Te(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Te(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one H(1), and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one H(1), and one Te(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Te(1) atoms. is represented by the CIF card [CIF]
data_LiTeHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.119
_cell_length_b   5.063
_cell_length_c   5.116
_cell_angle_alpha   78.400
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.250
_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  0.000  0.392  0.387  1.0
  Li  Li1  1  0.500  0.608  0.613  1.0
  Te  Te2  1  0.248  0.008  0.011  1.0
  Te  Te3  1  0.748  0.992  0.989  1.0
  H  H4  1  0.744  0.028  0.458  1.0
  H  H5  1  0.244  0.972  0.542  1.0
  O  O6  1  0.756  0.180  0.284  1.0
  O  O7  1  0.240  0.182  0.299  1.0
  O  O8  1  0.997  0.229  0.822  1.0
  O  O9  1  0.499  0.238  0.836  1.0
  O  O10  1  0.497  0.771  0.178  1.0
  O  O11  1  0.999  0.762  0.164  1.0
  O  O12  1  0.740  0.818  0.701  1.0
  O  O13  1  0.256  0.820  0.716  1.0
[/CIF]
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The material structure described by LiHTeO4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. H(1) is bonded in a linear geometry to one O(1) and one O(2) atom. Te(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Te(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one H(1), and one Te(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one H(1), and one Te(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Te(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Te(1) atoms. is represented by the CIF card [CIF]
data_LiTeHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.119
_cell_length_b   5.063
_cell_length_c   5.116
_cell_angle_alpha   78.400
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.250
_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  0.000  0.392  0.387  1.0
  Li  Li1  1  0.500  0.608  0.613  1.0
  Te  Te2  1  0.248  0.008  0.011  1.0
  Te  Te3  1  0.748  0.992  0.989  1.0
  H  H4  1  0.744  0.028  0.458  1.0
  H  H5  1  0.244  0.972  0.542  1.0
  O  O6  1  0.756  0.180  0.284  1.0
  O  O7  1  0.240  0.182  0.299  1.0
  O  O8  1  0.997  0.229  0.822  1.0
  O  O9  1  0.499  0.238  0.836  1.0
  O  O10  1  0.497  0.771  0.178  1.0
  O  O11  1  0.999  0.762  0.164  1.0
  O  O12  1  0.740  0.818  0.701  1.0
  O  O13  1  0.256  0.820  0.716  1.0
[/CIF]
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