The compound described by Li3Ni2OF5 crystallizes in the orthorhombic F222 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(4)O2F4 octahedra,  an edgeedge with one Ni(3)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(2)F6 octahedra, and edges with two equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Ni(1)O2F4 octahedra,  an edgeedge with one Ni(2)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Ni(3)O2F4 octahedra, and edges with three equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(2)F6 octahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Ni(3)O2F4 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Ni(3)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(1)O2F4 octahedra,  an edgeedge with one Li(3)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Ni(3)O2F4 octahedra, and edges with three equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Ni site, Ni(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Ni(1)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form NiO2F4 octahedra that share corners with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to one Li(4), two equivalent Li(2), one Ni(3), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with two equivalent O(1)Li3Ni3 octahedra, corners with four equivalent F(1)Li3Ni2 square pyramids, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent F(1)Li3Ni2 square pyramids, and edges with eight equivalent F(2)Li3Ni2 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), and one Ni(2) atom to form FLi3Ni2 square pyramids that share corners with two equivalent O(1)Li3Ni3 octahedra, corners with two equivalent F(2)Li3Ni2 square pyramids, corners with three equivalent F(1)Li3Ni2 square pyramids,  an edgeedge with one O(1)Li3Ni3 octahedra, edges with two equivalent F(2)Li3Ni2 square pyramids, and edges with three equivalent F(1)Li3Ni2 square pyramids. The corner-sharing octahedral tilt angles range from 3-5°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), one Ni(1), and one Ni(3) atom to form FLi3Ni2 square pyramids that share corners with two equivalent F(1)Li3Ni2 square pyramids, corners with five equivalent F(2)Li3Ni2 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent F(1)Li3Ni2 square pyramids, and edges with two equivalent F(2)Li3Ni2 square pyramids. In the third F site, F(3) is bonded in a square co-planar geometry to one Li(3), two equivalent Li(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_Li3Ni2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.727
_cell_length_b   9.268
_cell_length_c   5.115
_cell_angle_alpha   79.404
_cell_angle_beta   69.470
_cell_angle_gamma   31.126
_symmetry_Int_Tables_number   1
_cell_volume   216.691
_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  0.823  0.823  0.177  1.0
  Li  Li1  1  0.420  0.420  0.080  1.0
  Li  Li2  1  0.177  0.177  0.823  1.0
  Li  Li3  1  0.750  0.750  0.750  1.0
  Li  Li4  1  0.080  0.080  0.420  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.922  0.922  0.578  1.0
  Ni  Ni7  1  0.250  0.250  0.250  1.0
  Ni  Ni8  1  0.578  0.578  0.922  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.759  0.241  0.759  1.0
  O  O11  1  0.241  0.759  0.241  1.0
  F  F12  1  0.062  0.600  0.406  1.0
  F  F13  1  0.674  0.160  0.333  1.0
  F  F14  1  0.160  0.674  0.833  1.0
  F  F15  1  0.406  0.932  0.062  1.0
  F  F16  1  0.014  0.486  0.014  1.0
  F  F17  1  0.600  0.062  0.932  1.0
  F  F18  1  0.932  0.406  0.600  1.0
  F  F19  1  0.486  0.014  0.486  1.0
  F  F20  1  0.333  0.833  0.674  1.0
  F  F21  1  0.833  0.333  0.160  1.0
[/CIF]
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The compound described by Li3Ni2OF5 crystallizes in the orthorhombic F222 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(4)O2F4 octahedra,  an edgeedge with one Ni(3)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(2)F6 octahedra, and edges with two equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Ni(1)O2F4 octahedra,  an edgeedge with one Ni(2)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Ni(3)O2F4 octahedra, and edges with three equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(2)F6 octahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Li site, Li(4) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Ni(3)O2F4 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Ni(3)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form NiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(1)O2F4 octahedra,  an edgeedge with one Li(3)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Ni(3)O2F4 octahedra, and edges with three equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the second Ni site, Ni(2) is bonded to two equivalent F(3) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Ni(1)O2F4 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Ni site, Ni(3) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form NiO2F4 octahedra that share corners with two equivalent Li(4)O2F4 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(4)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to one Li(4), two equivalent Li(2), one Ni(3), and two equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with two equivalent O(1)Li3Ni3 octahedra, corners with four equivalent F(1)Li3Ni2 square pyramids, edges with two equivalent O(1)Li3Ni3 octahedra, edges with two equivalent F(1)Li3Ni2 square pyramids, and edges with eight equivalent F(2)Li3Ni2 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Ni(1), and one Ni(2) atom to form FLi3Ni2 square pyramids that share corners with two equivalent O(1)Li3Ni3 octahedra, corners with two equivalent F(2)Li3Ni2 square pyramids, corners with three equivalent F(1)Li3Ni2 square pyramids,  an edgeedge with one O(1)Li3Ni3 octahedra, edges with two equivalent F(2)Li3Ni2 square pyramids, and edges with three equivalent F(1)Li3Ni2 square pyramids. The corner-sharing octahedral tilt angles range from 3-5°. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), one Ni(1), and one Ni(3) atom to form FLi3Ni2 square pyramids that share corners with two equivalent F(1)Li3Ni2 square pyramids, corners with five equivalent F(2)Li3Ni2 square pyramids, edges with four equivalent O(1)Li3Ni3 octahedra, edges with two equivalent F(1)Li3Ni2 square pyramids, and edges with two equivalent F(2)Li3Ni2 square pyramids. In the third F site, F(3) is bonded in a square co-planar geometry to one Li(3), two equivalent Li(1), and one Ni(2) atom. is represented by the CIF card [CIF]
data_Li3Ni2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.727
_cell_length_b   9.268
_cell_length_c   5.115
_cell_angle_alpha   79.404
_cell_angle_beta   69.470
_cell_angle_gamma   31.126
_symmetry_Int_Tables_number   1
_cell_volume   216.691
_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  0.823  0.823  0.177  1.0
  Li  Li1  1  0.420  0.420  0.080  1.0
  Li  Li2  1  0.177  0.177  0.823  1.0
  Li  Li3  1  0.750  0.750  0.750  1.0
  Li  Li4  1  0.080  0.080  0.420  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Ni  Ni6  1  0.922  0.922  0.578  1.0
  Ni  Ni7  1  0.250  0.250  0.250  1.0
  Ni  Ni8  1  0.578  0.578  0.922  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.759  0.241  0.759  1.0
  O  O11  1  0.241  0.759  0.241  1.0
  F  F12  1  0.062  0.600  0.406  1.0
  F  F13  1  0.674  0.160  0.333  1.0
  F  F14  1  0.160  0.674  0.833  1.0
  F  F15  1  0.406  0.932  0.062  1.0
  F  F16  1  0.014  0.486  0.014  1.0
  F  F17  1  0.600  0.062  0.932  1.0
  F  F18  1  0.932  0.406  0.600  1.0
  F  F19  1  0.486  0.014  0.486  1.0
  F  F20  1  0.333  0.833  0.674  1.0
  F  F21  1  0.833  0.333  0.160  1.0
[/CIF]
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