The structure described by Li5Ni2O2F5 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to one O(1), one F(3), and four equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(1)F6 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Li site, Li(3) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Ni(1)O5F octahedra, corners with five equivalent Li(3)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedra are not tilted. In the fourth Li site, Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to five equivalent O(1) and one F(2) atom to form NiO5F octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to one Li(2) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one F(2)Li5Ni octahedra,  a cornercorner with one F(3)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(2)Li5Ni octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(3) and four equivalent Li(1) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li5Ni octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(3), four equivalent Li(2), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with four equivalent F(2)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(2)Li5Ni octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third F site, F(3) is bonded to one Li(1), one Li(2), and four equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra, corners with five equivalent F(3)Li6 octahedra, edges with four equivalent F(2)Li5Ni octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. In the fourth F site, F(1) is bonded to two equivalent Li(3) and four equivalent Li(1) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li5Ni octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li5Ni2O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.927
_cell_length_b   2.927
_cell_length_c   14.610
_cell_angle_alpha   95.742
_cell_angle_beta   95.749
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   123.917
_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  0.214  0.214  0.429  1.0
  F  F1  1  0.354  0.354  0.707  1.0
  F  F2  1  0.075  0.075  0.150  1.0
  F  F3  1  0.784  0.784  0.569  1.0
  F  F4  1  0.644  0.644  0.288  1.0
  Li  Li5  1  0.714  0.714  0.429  1.0
  Li  Li6  1  0.856  0.856  0.711  1.0
  Li  Li7  1  0.573  0.573  0.146  1.0
  Li  Li8  1  0.284  0.284  0.568  1.0
  Li  Li9  1  0.144  0.144  0.289  1.0
  Ni  Ni10  1  1.000  0.000  1.000  1.0
  Ni  Ni11  1  0.429  0.429  0.857  1.0
  O  O12  1  0.501  0.501  0.003  1.0
  O  O13  1  0.927  0.927  0.854  1.0
[/CIF]
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The structure described by Li5Ni2O2F5 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to one O(1), one F(3), and four equivalent F(2) atoms to form LiOF5 octahedra that share  a cornercorner with one Li(1)F6 octahedra,  a cornercorner with one Ni(1)O5F octahedra, corners with four equivalent Li(2)OF5 octahedra, edges with four equivalent Li(3)F6 octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with four equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third Li site, Li(3) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form LiF6 octahedra that share  a cornercorner with one Ni(1)O5F octahedra, corners with five equivalent Li(3)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(3)F6 octahedra, and edges with four equivalent Li(2)OF5 octahedra. The corner-sharing octahedra are not tilted. In the fourth Li site, Li(1) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Li(2)OF5 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with eight equivalent Li(3)F6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to five equivalent O(1) and one F(2) atom to form NiO5F octahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(2)OF5 octahedra, corners with four equivalent Ni(1)O5F octahedra, edges with four equivalent Li(2)OF5 octahedra, and edges with eight equivalent Ni(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-2°. O(1) is bonded to one Li(2) and five equivalent Ni(1) atoms to form OLiNi5 octahedra that share  a cornercorner with one F(2)Li5Ni octahedra,  a cornercorner with one F(3)Li6 octahedra, corners with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(2)Li5Ni octahedra, and edges with eight equivalent O(1)LiNi5 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(3) and four equivalent Li(1) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li5Ni octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(3), four equivalent Li(2), and one Ni(1) atom to form FLi5Ni octahedra that share  a cornercorner with one O(1)LiNi5 octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with four equivalent F(2)Li5Ni octahedra, edges with four equivalent O(1)LiNi5 octahedra, edges with four equivalent F(2)Li5Ni octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third F site, F(3) is bonded to one Li(1), one Li(2), and four equivalent Li(3) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)LiNi5 octahedra, corners with five equivalent F(3)Li6 octahedra, edges with four equivalent F(2)Li5Ni octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with four equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. In the fourth F site, F(1) is bonded to two equivalent Li(3) and four equivalent Li(1) atoms to form FLi6 octahedra that share corners with two equivalent F(2)Li5Ni octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent F(1)Li6 octahedra, and edges with eight equivalent F(3)Li6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li5Ni2O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.927
_cell_length_b   2.927
_cell_length_c   14.610
_cell_angle_alpha   95.742
_cell_angle_beta   95.749
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   123.917
_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  0.214  0.214  0.429  1.0
  F  F1  1  0.354  0.354  0.707  1.0
  F  F2  1  0.075  0.075  0.150  1.0
  F  F3  1  0.784  0.784  0.569  1.0
  F  F4  1  0.644  0.644  0.288  1.0
  Li  Li5  1  0.714  0.714  0.429  1.0
  Li  Li6  1  0.856  0.856  0.711  1.0
  Li  Li7  1  0.573  0.573  0.146  1.0
  Li  Li8  1  0.284  0.284  0.568  1.0
  Li  Li9  1  0.144  0.144  0.289  1.0
  Ni  Ni10  1  1.000  0.000  1.000  1.0
  Ni  Ni11  1  0.429  0.429  0.857  1.0
  O  O12  1  0.501  0.501  0.003  1.0
  O  O13  1  0.927  0.927  0.854  1.0
[/CIF]
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