The material structure described by Li2WNi3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent W(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form corner-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ni3WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.922
_cell_length_b   5.930
_cell_length_c   5.975
_cell_angle_alpha   60.721
_cell_angle_beta   60.848
_cell_angle_gamma   60.283
_symmetry_Int_Tables_number   1
_cell_volume   150.438
_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  0.868  0.868  0.392  1.0
  Li  Li1  1  0.132  0.132  0.608  1.0
  Ni  Ni2  1  0.001  0.500  1.000  1.0
  Ni  Ni3  1  0.500  0.999  0.000  1.0
  Ni  Ni4  1  0.499  0.502  1.000  1.0
  O  O5  1  0.725  0.723  0.813  1.0
  O  O6  1  0.276  0.277  0.187  1.0
  O  O7  1  0.730  0.731  0.262  1.0
  O  O8  1  0.729  0.274  0.261  1.0
  O  O9  1  0.274  0.729  0.261  1.0
  O  O10  1  0.726  0.271  0.739  1.0
  O  O11  1  0.270  0.726  0.738  1.0
  O  O12  1  0.270  0.269  0.738  1.0
  W  W13  1  0.501  0.499  0.500  1.0
[/CIF]
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The material structure described by Li2WNi3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent W(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent W(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form corner-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one W(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Ni3WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.922
_cell_length_b   5.930
_cell_length_c   5.975
_cell_angle_alpha   60.721
_cell_angle_beta   60.848
_cell_angle_gamma   60.283
_symmetry_Int_Tables_number   1
_cell_volume   150.438
_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  0.868  0.868  0.392  1.0
  Li  Li1  1  0.132  0.132  0.608  1.0
  Ni  Ni2  1  0.001  0.500  1.000  1.0
  Ni  Ni3  1  0.500  0.999  0.000  1.0
  Ni  Ni4  1  0.499  0.502  1.000  1.0
  O  O5  1  0.725  0.723  0.813  1.0
  O  O6  1  0.276  0.277  0.187  1.0
  O  O7  1  0.730  0.731  0.262  1.0
  O  O8  1  0.729  0.274  0.261  1.0
  O  O9  1  0.274  0.729  0.261  1.0
  O  O10  1  0.726  0.271  0.739  1.0
  O  O11  1  0.270  0.726  0.738  1.0
  O  O12  1  0.270  0.269  0.738  1.0
  W  W13  1  0.501  0.499  0.500  1.0
[/CIF]
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