The structure described by Li3Ni3O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and corners with six equivalent Ni(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the third Li site, Li(3) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and corners with six equivalent Ni(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form NiO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with two equivalent Ni(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Ni(1), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Ni(1), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Ni(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(1), and one Ni(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Li3Ni3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.886
_cell_length_b   5.978
_cell_length_c   5.707
_cell_angle_alpha   118.501
_cell_angle_beta   89.985
_cell_angle_gamma   60.354
_symmetry_Int_Tables_number   1
_cell_volume   145.840
_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  0.367  0.767  0.383  1.0
  Li  Li1  1  0.755  0.480  0.740  1.0
  Li  Li2  1  0.011  0.013  0.006  1.0
  Ni  Ni3  1  0.873  0.749  0.374  1.0
  Ni  Ni4  1  0.368  0.250  0.378  1.0
  Ni  Ni5  1  0.368  0.250  0.872  1.0
  O  O6  1  0.139  0.289  0.145  1.0
  O  O7  1  0.599  0.212  0.606  1.0
  O  O8  1  0.166  0.235  0.618  1.0
  F  F9  1  0.616  0.758  0.624  1.0
  F  F10  1  0.616  0.758  0.134  1.0
  F  F11  1  0.137  0.740  0.129  1.0
  F  F12  1  0.137  0.740  0.611  1.0
  F  F13  1  0.597  0.260  0.130  1.0
[/CIF]
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The structure described by Li3Ni3O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiOF5 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and corners with six equivalent Ni(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the third Li site, Li(3) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Ni(1)O2F4 octahedra, and corners with six equivalent Ni(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Ni(2)O3F3 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form NiO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with two equivalent Ni(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Ni(1), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Ni(1), and two equivalent Ni(2) atoms to form distorted corner-sharing OLiNi3 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Ni(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Ni(1), and one Ni(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Li3Ni3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.886
_cell_length_b   5.978
_cell_length_c   5.707
_cell_angle_alpha   118.501
_cell_angle_beta   89.985
_cell_angle_gamma   60.354
_symmetry_Int_Tables_number   1
_cell_volume   145.840
_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  0.367  0.767  0.383  1.0
  Li  Li1  1  0.755  0.480  0.740  1.0
  Li  Li2  1  0.011  0.013  0.006  1.0
  Ni  Ni3  1  0.873  0.749  0.374  1.0
  Ni  Ni4  1  0.368  0.250  0.378  1.0
  Ni  Ni5  1  0.368  0.250  0.872  1.0
  O  O6  1  0.139  0.289  0.145  1.0
  O  O7  1  0.599  0.212  0.606  1.0
  O  O8  1  0.166  0.235  0.618  1.0
  F  F9  1  0.616  0.758  0.624  1.0
  F  F10  1  0.616  0.758  0.134  1.0
  F  F11  1  0.137  0.740  0.129  1.0
  F  F12  1  0.137  0.740  0.611  1.0
  F  F13  1  0.597  0.260  0.130  1.0
[/CIF]
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