The material structure described by LiCuTeO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Te(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. Te(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), and two equivalent Te(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuTeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.185
_cell_length_b   6.185
_cell_length_c   8.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.347
_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  0.000  0.210  0.000  1.0
  Li  Li1  1  0.000  0.790  0.500  1.0
  Li  Li2  1  0.210  0.000  0.250  1.0
  Li  Li3  1  0.790  0.000  0.750  1.0
  Cu  Cu4  1  0.246  0.246  0.625  1.0
  Cu  Cu5  1  0.246  0.754  0.875  1.0
  Cu  Cu6  1  0.754  0.246  0.375  1.0
  Cu  Cu7  1  0.754  0.754  0.125  1.0
  Te  Te8  1  0.227  0.500  0.250  1.0
  Te  Te9  1  0.500  0.227  0.000  1.0
  Te  Te10  1  0.500  0.773  0.500  1.0
  Te  Te11  1  0.773  0.500  0.750  1.0
  O  O12  1  0.025  0.266  0.251  1.0
  O  O13  1  0.025  0.734  0.249  1.0
  O  O14  1  0.266  0.025  0.999  1.0
  O  O15  1  0.266  0.975  0.501  1.0
  O  O16  1  0.269  0.484  0.016  1.0
  O  O17  1  0.269  0.516  0.484  1.0
  O  O18  1  0.484  0.269  0.234  1.0
  O  O19  1  0.484  0.731  0.266  1.0
  O  O20  1  0.516  0.269  0.766  1.0
  O  O21  1  0.516  0.731  0.734  1.0
  O  O22  1  0.731  0.516  0.516  1.0
  O  O23  1  0.731  0.484  0.984  1.0
  O  O24  1  0.734  0.025  0.001  1.0
  O  O25  1  0.734  0.975  0.499  1.0
  O  O26  1  0.975  0.266  0.749  1.0
  O  O27  1  0.975  0.734  0.751  1.0
[/CIF]
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The material structure described by LiCuTeO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Te(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CuO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. Te(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Cu(1)O4 tetrahedra, edges with two equivalent Te(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Cu(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cu(1), and two equivalent Te(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuTeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.185
_cell_length_b   6.185
_cell_length_c   8.637
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.347
_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  0.000  0.210  0.000  1.0
  Li  Li1  1  0.000  0.790  0.500  1.0
  Li  Li2  1  0.210  0.000  0.250  1.0
  Li  Li3  1  0.790  0.000  0.750  1.0
  Cu  Cu4  1  0.246  0.246  0.625  1.0
  Cu  Cu5  1  0.246  0.754  0.875  1.0
  Cu  Cu6  1  0.754  0.246  0.375  1.0
  Cu  Cu7  1  0.754  0.754  0.125  1.0
  Te  Te8  1  0.227  0.500  0.250  1.0
  Te  Te9  1  0.500  0.227  0.000  1.0
  Te  Te10  1  0.500  0.773  0.500  1.0
  Te  Te11  1  0.773  0.500  0.750  1.0
  O  O12  1  0.025  0.266  0.251  1.0
  O  O13  1  0.025  0.734  0.249  1.0
  O  O14  1  0.266  0.025  0.999  1.0
  O  O15  1  0.266  0.975  0.501  1.0
  O  O16  1  0.269  0.484  0.016  1.0
  O  O17  1  0.269  0.516  0.484  1.0
  O  O18  1  0.484  0.269  0.234  1.0
  O  O19  1  0.484  0.731  0.266  1.0
  O  O20  1  0.516  0.269  0.766  1.0
  O  O21  1  0.516  0.731  0.734  1.0
  O  O22  1  0.731  0.516  0.516  1.0
  O  O23  1  0.731  0.484  0.984  1.0
  O  O24  1  0.734  0.025  0.001  1.0
  O  O25  1  0.734  0.975  0.499  1.0
  O  O26  1  0.975  0.266  0.749  1.0
  O  O27  1  0.975  0.734  0.751  1.0
[/CIF]
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