The material structure described by Li5NiO3F is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted edge and corner-sharing LiO3F trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of edge and corner-sharing LiO3F trigonal pyramids. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent F(1) atoms. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with four equivalent O(2)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with four equivalent O(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Ni(1) atom to form OLi5Ni octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with three equivalent O(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-36°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with four equivalent O(2)Li5Ni octahedra,  an edgeedge with one F(1)Li6 octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, and edges with four equivalent O(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 5-36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NiO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   6.545
_cell_length_c   4.728
_cell_angle_alpha   80.192
_cell_angle_beta   80.192
_cell_angle_gamma   89.282
_symmetry_Int_Tables_number   1
_cell_volume   196.653
_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  0.159  0.584  0.384  1.0
  Li  Li1  1  0.416  0.841  0.616  1.0
  Li  Li2  1  0.584  0.159  0.384  1.0
  Li  Li3  1  0.841  0.416  0.616  1.0
  Li  Li4  1  0.330  0.930  0.127  1.0
  Li  Li5  1  0.639  0.639  0.120  1.0
  Li  Li6  1  0.361  0.361  0.880  1.0
  Li  Li7  1  0.930  0.330  0.127  1.0
  Li  Li8  1  0.670  0.070  0.873  1.0
  Li  Li9  1  0.070  0.670  0.873  1.0
  Ni  Ni10  1  0.127  0.127  0.626  1.0
  Ni  Ni11  1  0.873  0.873  0.374  1.0
  O  O12  1  0.140  0.860  0.500  1.0
  O  O13  1  0.860  0.140  0.500  1.0
  O  O14  1  0.899  0.608  0.253  1.0
  O  O15  1  0.608  0.899  0.253  1.0
  O  O16  1  0.392  0.101  0.747  1.0
  O  O17  1  0.101  0.392  0.747  1.0
  F  F18  1  0.353  0.647  0.000  1.0
  F  F19  1  0.647  0.353  0.000  1.0
[/CIF]
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The material structure described by Li5NiO3F is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted edge and corner-sharing LiO3F trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of edge and corner-sharing LiO3F trigonal pyramids. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent F(1) atoms. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with four equivalent O(2)Li5Ni octahedra,  an edgeedge with one O(1)Li4Ni2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with four equivalent O(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Ni(1) atom to form OLi5Ni octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with three equivalent O(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 3-36°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with four equivalent O(2)Li5Ni octahedra,  an edgeedge with one F(1)Li6 octahedra, edges with two equivalent O(1)Li4Ni2 octahedra, and edges with four equivalent O(2)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 5-36°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5NiO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.545
_cell_length_b   6.545
_cell_length_c   4.728
_cell_angle_alpha   80.192
_cell_angle_beta   80.192
_cell_angle_gamma   89.282
_symmetry_Int_Tables_number   1
_cell_volume   196.653
_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  0.159  0.584  0.384  1.0
  Li  Li1  1  0.416  0.841  0.616  1.0
  Li  Li2  1  0.584  0.159  0.384  1.0
  Li  Li3  1  0.841  0.416  0.616  1.0
  Li  Li4  1  0.330  0.930  0.127  1.0
  Li  Li5  1  0.639  0.639  0.120  1.0
  Li  Li6  1  0.361  0.361  0.880  1.0
  Li  Li7  1  0.930  0.330  0.127  1.0
  Li  Li8  1  0.670  0.070  0.873  1.0
  Li  Li9  1  0.070  0.670  0.873  1.0
  Ni  Ni10  1  0.127  0.127  0.626  1.0
  Ni  Ni11  1  0.873  0.873  0.374  1.0
  O  O12  1  0.140  0.860  0.500  1.0
  O  O13  1  0.860  0.140  0.500  1.0
  O  O14  1  0.899  0.608  0.253  1.0
  O  O15  1  0.608  0.899  0.253  1.0
  O  O16  1  0.392  0.101  0.747  1.0
  O  O17  1  0.101  0.392  0.747  1.0
  F  F18  1  0.353  0.647  0.000  1.0
  F  F19  1  0.647  0.353  0.000  1.0
[/CIF]
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