The material described by LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom. is represented by the CIF card [CIF]
data_LiCa2TeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.562
_cell_length_c   9.475
_cell_angle_alpha   55.191
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.343
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.058  0.729  0.756  1.0
  Ca  Ca3  1  0.942  0.271  0.244  1.0
  Ca  Ca4  1  0.558  0.271  0.744  1.0
  Ca  Ca5  1  0.442  0.729  0.256  1.0
  Te  Te6  1  0.500  0.000  0.500  1.0
  Te  Te7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.313  0.671  0.545  1.0
  O  O9  1  0.687  0.329  0.455  1.0
  O  O10  1  0.813  0.329  0.955  1.0
  O  O11  1  0.187  0.671  0.045  1.0
  O  O12  1  0.466  0.857  0.740  1.0
  O  O13  1  0.534  0.143  0.260  1.0
  O  O14  1  0.966  0.143  0.760  1.0
  O  O15  1  0.034  0.857  0.240  1.0
  O  O16  1  0.778  0.763  0.555  1.0
  O  O17  1  0.222  0.237  0.445  1.0
  O  O18  1  0.278  0.237  0.945  1.0
  O  O19  1  0.722  0.763  0.055  1.0
[/CIF]
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The material described by LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ca(1), and one Te(1) atom. is represented by the CIF card [CIF]
data_LiCa2TeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.762
_cell_length_b   5.562
_cell_length_c   9.475
_cell_angle_alpha   55.191
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.343
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.058  0.729  0.756  1.0
  Ca  Ca3  1  0.942  0.271  0.244  1.0
  Ca  Ca4  1  0.558  0.271  0.744  1.0
  Ca  Ca5  1  0.442  0.729  0.256  1.0
  Te  Te6  1  0.500  0.000  0.500  1.0
  Te  Te7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.313  0.671  0.545  1.0
  O  O9  1  0.687  0.329  0.455  1.0
  O  O10  1  0.813  0.329  0.955  1.0
  O  O11  1  0.187  0.671  0.045  1.0
  O  O12  1  0.466  0.857  0.740  1.0
  O  O13  1  0.534  0.143  0.260  1.0
  O  O14  1  0.966  0.143  0.760  1.0
  O  O15  1  0.034  0.857  0.240  1.0
  O  O16  1  0.778  0.763  0.555  1.0
  O  O17  1  0.222  0.237  0.445  1.0
  O  O18  1  0.278  0.237  0.945  1.0
  O  O19  1  0.722  0.763  0.055  1.0
[/CIF]
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