The compound described by Li4Ni3TeO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Te(1) is bonded to six equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra and edges with twelve equivalent O(2)Li3Ni2Te octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Ni(1), and one Te(1) atom to form OLi3Ni2Te octahedra that share corners with six equivalent O(2)Li3Ni2Te octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with eight equivalent O(2)Li3Ni2Te octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li4Ni3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.326
_cell_length_b   10.326
_cell_length_c   14.582
_cell_angle_alpha   19.713
_cell_angle_beta   19.713
_cell_angle_gamma   33.969
_symmetry_Int_Tables_number   1
_cell_volume   153.200
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.000  0.500  1.000  1.0
  Ni  Ni5  1  0.500  1.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  1.000  1.0
  Te  Te7  1  1.000  1.000  0.000  1.0
  O  O8  1  1.000  1.000  0.259  1.0
  O  O9  1  1.000  0.538  0.231  1.0
  O  O10  1  0.538  1.000  0.231  1.0
  O  O11  1  0.000  0.000  0.741  1.0
  O  O12  1  0.462  0.462  0.307  1.0
  O  O13  1  0.000  0.462  0.769  1.0
  O  O14  1  0.462  0.000  0.769  1.0
  O  O15  1  0.538  0.538  0.693  1.0
[/CIF]
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The compound described by Li4Ni3TeO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Te(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Te(1) is bonded to six equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra and edges with twelve equivalent O(2)Li3Ni2Te octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Ni(1), and one Te(1) atom to form OLi3Ni2Te octahedra that share corners with six equivalent O(2)Li3Ni2Te octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with eight equivalent O(2)Li3Ni2Te octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li4Ni3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.326
_cell_length_b   10.326
_cell_length_c   14.582
_cell_angle_alpha   19.713
_cell_angle_beta   19.713
_cell_angle_gamma   33.969
_symmetry_Int_Tables_number   1
_cell_volume   153.200
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.000  0.500  1.000  1.0
  Ni  Ni5  1  0.500  1.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  1.000  1.0
  Te  Te7  1  1.000  1.000  0.000  1.0
  O  O8  1  1.000  1.000  0.259  1.0
  O  O9  1  1.000  0.538  0.231  1.0
  O  O10  1  0.538  1.000  0.231  1.0
  O  O11  1  0.000  0.000  0.741  1.0
  O  O12  1  0.462  0.462  0.307  1.0
  O  O13  1  0.000  0.462  0.769  1.0
  O  O14  1  0.462  0.000  0.769  1.0
  O  O15  1  0.538  0.538  0.693  1.0
[/CIF]
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