The structure described by LiNi5O3F5 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2) and three equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Ni(5)O2F4 octahedra, corners with three equivalent Ni(6)O3F3 octahedra, and corners with six equivalent Ni(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Li site, Li(2) is bonded to one F(1) and three equivalent F(6) atoms to form LiF4 tetrahedra that share corners with three equivalent Ni(4)O2F4 octahedra, corners with three equivalent Ni(3)O3F3 octahedra, and corners with six equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and one F(4) atom to form NiO3F tetrahedra that share corners with three equivalent Ni(5)O2F4 octahedra, corners with three equivalent Ni(3)O3F3 octahedra, and corners with six equivalent Ni(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second Ni site, Ni(2) is bonded to three equivalent O(2) and one F(3) atom to form NiO3F tetrahedra that share corners with three equivalent Ni(4)O2F4 octahedra, corners with three equivalent Ni(6)O3F3 octahedra, and corners with six equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent F(6) atoms to form NiO3F3 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Ni(1)O3F tetrahedra, edges with three equivalent Ni(4)O2F4 octahedra, and edges with three equivalent Ni(5)O2F4 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(5) atoms to form NiO2F4 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Ni(2)O3F tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Ni(1)O3F tetrahedra,  an edgeedge with one Ni(3)O3F3 octahedra,  an edgeedge with one Ni(6)O3F3 octahedra, and edges with four equivalent Ni(4)O2F4 octahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), one F(2), one F(4), and two equivalent F(6) atoms to form NiO2F4 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Ni(1)O3F tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Ni(2)O3F tetrahedra,  an edgeedge with one Ni(3)O3F3 octahedra,  an edgeedge with one Ni(6)O3F3 octahedra, and edges with four equivalent Ni(5)O2F4 octahedra. In the sixth Ni site, Ni(6) is bonded to three equivalent O(2) and three equivalent F(5) atoms to form NiO3F3 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Ni(2)O3F tetrahedra, edges with three equivalent Ni(4)O2F4 octahedra, and edges with three equivalent Ni(5)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(3), and two equivalent Ni(4) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ni(2), one Ni(6), and two equivalent Ni(5) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2) and three equivalent Ni(4) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1) and three equivalent Ni(5) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Ni(2) and three equivalent Ni(4) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Ni(1) and three equivalent Ni(5) atoms. In the fifth F site, F(5) is bonded to one Li(1), one Ni(6), and two equivalent Ni(4) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 tetrahedra. is represented by the CIF file [CIF]
data_LiNi5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.047
_cell_length_b   6.048
_cell_length_c   6.097
_cell_angle_alpha   90.085
_cell_angle_beta   119.667
_cell_angle_gamma   119.971
_symmetry_Int_Tables_number   1
_cell_volume   158.442
_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
  F  F0  1  0.758  0.379  0.136  1.0
  F  F1  1  0.736  0.868  0.604  1.0
  F  F2  1  0.227  0.384  0.610  1.0
  F  F3  1  0.227  0.843  0.611  1.0
  F  F4  1  0.768  0.384  0.611  1.0
  Li  Li5  1  0.491  0.246  0.737  1.0
  Ni  Ni6  1  0.033  0.016  0.049  1.0
  Ni  Ni7  1  0.265  0.632  0.897  1.0
  Ni  Ni8  1  0.734  0.622  0.356  1.0
  Ni  Ni9  1  0.244  0.622  0.356  1.0
  Ni  Ni10  1  0.734  0.112  0.356  1.0
  O  O11  1  0.273  0.869  0.142  1.0
  O  O12  1  0.738  0.869  0.142  1.0
  O  O13  1  0.273  0.404  0.142  1.0
[/CIF]
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The structure described by LiNi5O3F5 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2) and three equivalent F(5) atoms to form LiF4 tetrahedra that share corners with three equivalent Ni(5)O2F4 octahedra, corners with three equivalent Ni(6)O3F3 octahedra, and corners with six equivalent Ni(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Li site, Li(2) is bonded to one F(1) and three equivalent F(6) atoms to form LiF4 tetrahedra that share corners with three equivalent Ni(4)O2F4 octahedra, corners with three equivalent Ni(3)O3F3 octahedra, and corners with six equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and one F(4) atom to form NiO3F tetrahedra that share corners with three equivalent Ni(5)O2F4 octahedra, corners with three equivalent Ni(3)O3F3 octahedra, and corners with six equivalent Ni(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second Ni site, Ni(2) is bonded to three equivalent O(2) and one F(3) atom to form NiO3F tetrahedra that share corners with three equivalent Ni(4)O2F4 octahedra, corners with three equivalent Ni(6)O3F3 octahedra, and corners with six equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent F(6) atoms to form NiO3F3 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Ni(1)O3F tetrahedra, edges with three equivalent Ni(4)O2F4 octahedra, and edges with three equivalent Ni(5)O2F4 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(5) atoms to form NiO2F4 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Ni(2)O3F tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Ni(1)O3F tetrahedra,  an edgeedge with one Ni(3)O3F3 octahedra,  an edgeedge with one Ni(6)O3F3 octahedra, and edges with four equivalent Ni(4)O2F4 octahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), one F(2), one F(4), and two equivalent F(6) atoms to form NiO2F4 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Ni(1)O3F tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Ni(2)O3F tetrahedra,  an edgeedge with one Ni(3)O3F3 octahedra,  an edgeedge with one Ni(6)O3F3 octahedra, and edges with four equivalent Ni(5)O2F4 octahedra. In the sixth Ni site, Ni(6) is bonded to three equivalent O(2) and three equivalent F(5) atoms to form NiO3F3 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Ni(2)O3F tetrahedra, edges with three equivalent Ni(4)O2F4 octahedra, and edges with three equivalent Ni(5)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ni(1), one Ni(3), and two equivalent Ni(4) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ni(2), one Ni(6), and two equivalent Ni(5) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2) and three equivalent Ni(4) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1) and three equivalent Ni(5) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Ni(2) and three equivalent Ni(4) atoms. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Ni(1) and three equivalent Ni(5) atoms. In the fifth F site, F(5) is bonded to one Li(1), one Ni(6), and two equivalent Ni(4) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(2), one Ni(3), and two equivalent Ni(5) atoms to form a mixture of distorted corner and edge-sharing FLiNi3 tetrahedra. is represented by the CIF file [CIF]
data_LiNi5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.047
_cell_length_b   6.048
_cell_length_c   6.097
_cell_angle_alpha   90.085
_cell_angle_beta   119.667
_cell_angle_gamma   119.971
_symmetry_Int_Tables_number   1
_cell_volume   158.442
_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
  F  F0  1  0.758  0.379  0.136  1.0
  F  F1  1  0.736  0.868  0.604  1.0
  F  F2  1  0.227  0.384  0.610  1.0
  F  F3  1  0.227  0.843  0.611  1.0
  F  F4  1  0.768  0.384  0.611  1.0
  Li  Li5  1  0.491  0.246  0.737  1.0
  Ni  Ni6  1  0.033  0.016  0.049  1.0
  Ni  Ni7  1  0.265  0.632  0.897  1.0
  Ni  Ni8  1  0.734  0.622  0.356  1.0
  Ni  Ni9  1  0.244  0.622  0.356  1.0
  Ni  Ni10  1  0.734  0.112  0.356  1.0
  O  O11  1  0.273  0.869  0.142  1.0
  O  O12  1  0.738  0.869  0.142  1.0
  O  O13  1  0.273  0.404  0.142  1.0
[/CIF]
.