The crystal structure described by LiHTeO4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Te(1)O6 octahedra, corners with three equivalent Te(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(6) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(2), one O(6), 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(2)O6 octahedra. In the second Te site, Te(2) is bonded to one O(1), one O(5), 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 six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one H(1) and one Te(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one H(2) and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded to two equivalent Li(1), one H(1), and one Te(2) atom to form distorted corner-sharing OLi2TeH trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(1), one H(2), and one Te(1) atom to form corner-sharing OLi2TeH trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTeHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.065
_cell_length_b   4.997
_cell_length_c   5.108
_cell_angle_alpha   100.907
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   76.812
_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
  H  H0  1  1.000  0.949  0.458  1.0
  Li  Li1  1  0.500  0.389  0.614  1.0
  O  O2  1  0.000  0.805  0.289  1.0
  O  O3  1  0.500  0.771  0.835  1.0
  O  O4  1  0.500  0.234  0.183  1.0
  O  O5  1  0.000  0.192  0.716  1.0
  Te  Te6  1  0.000  0.006  0.004  1.0
[/CIF]
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The crystal structure described by LiHTeO4 crystallizes in the monoclinic Pm space group. Li(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with three equivalent Te(1)O6 octahedra, corners with three equivalent Te(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-60°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(6) atom. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(2), one O(6), 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(2)O6 octahedra. In the second Te site, Te(2) is bonded to one O(1), one O(5), 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 six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one H(1) and one Te(2) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one H(2) and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Te(1), and one Te(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded to two equivalent Li(1), one H(1), and one Te(2) atom to form distorted corner-sharing OLi2TeH trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Li(1), one H(2), and one Te(1) atom to form corner-sharing OLi2TeH trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTeHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.065
_cell_length_b   4.997
_cell_length_c   5.108
_cell_angle_alpha   100.907
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   76.812
_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
  H  H0  1  1.000  0.949  0.458  1.0
  Li  Li1  1  0.500  0.389  0.614  1.0
  O  O2  1  0.000  0.805  0.289  1.0
  O  O3  1  0.500  0.771  0.835  1.0
  O  O4  1  0.500  0.234  0.183  1.0
  O  O5  1  0.000  0.192  0.716  1.0
  Te  Te6  1  0.000  0.006  0.004  1.0
[/CIF]
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