The crystal structure described by Li2Ni3TeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted 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, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are two inequivalent Ni sites. In the first Ni site, 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, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. Te(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Te(1) atom to form a mixture of corner and edge-sharing OLi2Ni2Te square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(2), and one Te(1) atom. is represented by the CIF file [CIF]
data_Li2Ni3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   5.880
_cell_length_c   6.176
_cell_angle_alpha   58.587
_cell_angle_beta   58.587
_cell_angle_gamma   61.389
_symmetry_Int_Tables_number   1
_cell_volume   149.091
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.749  0.749  0.685  1.0
  O  O7  1  0.775  0.241  0.768  1.0
  O  O8  1  0.241  0.775  0.768  1.0
  O  O9  1  0.759  0.759  0.251  1.0
  O  O10  1  0.241  0.241  0.749  1.0
  O  O11  1  0.759  0.225  0.232  1.0
  O  O12  1  0.225  0.759  0.232  1.0
  O  O13  1  0.251  0.251  0.315  1.0
[/CIF]
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The crystal structure described by Li2Ni3TeO8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted 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, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. There are two inequivalent Ni sites. In the first Ni site, 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, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-23°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. Te(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Ni(1), and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(2), and one Te(1) atom to form a mixture of corner and edge-sharing OLi2Ni2Te square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(2), and one Te(1) atom. is represented by the CIF file [CIF]
data_Li2Ni3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   5.880
_cell_length_c   6.176
_cell_angle_alpha   58.587
_cell_angle_beta   58.587
_cell_angle_gamma   61.389
_symmetry_Int_Tables_number   1
_cell_volume   149.091
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.749  0.749  0.685  1.0
  O  O7  1  0.775  0.241  0.768  1.0
  O  O8  1  0.241  0.775  0.768  1.0
  O  O9  1  0.759  0.759  0.251  1.0
  O  O10  1  0.241  0.241  0.749  1.0
  O  O11  1  0.759  0.225  0.232  1.0
  O  O12  1  0.225  0.759  0.232  1.0
  O  O13  1  0.251  0.251  0.315  1.0
[/CIF]
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