The crystal structure described by Li3Ni(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-7°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form FLi5Ni octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(1)Li4Ni2 octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 4-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ni(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.997
_cell_length_b   5.030
_cell_length_c   5.873
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   107.766
_symmetry_Int_Tables_number   1
_cell_volume   140.590
_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
  F  F0  1  0.995  0.250  0.378  1.0
  F  F1  1  0.495  0.250  0.622  1.0
  F  F2  1  0.505  0.750  0.378  1.0
  F  F3  1  0.005  0.750  0.622  1.0
  Li  Li4  1  0.750  0.500  0.884  1.0
  Li  Li5  1  0.250  0.500  0.116  1.0
  Li  Li6  1  0.750  0.500  0.361  1.0
  Li  Li7  1  0.250  0.500  0.639  1.0
  Li  Li8  1  0.750  1.000  0.634  1.0
  Li  Li9  1  0.250  1.000  0.366  1.0
  Ni  Ni10  1  0.750  0.000  0.111  1.0
  Ni  Ni11  1  0.250  0.000  0.889  1.0
  O  O12  1  0.985  0.772  0.113  1.0
  O  O13  1  0.515  0.228  0.113  1.0
  O  O14  1  0.485  0.772  0.887  1.0
  O  O15  1  0.015  0.228  0.887  1.0
[/CIF]
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The crystal structure described by Li3Ni(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Ni(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Ni(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. Ni(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Ni(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra, corners with four equivalent F(1)Li5Ni octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 1-7°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form FLi5Ni octahedra that share corners with two equivalent F(1)Li5Ni octahedra, corners with four equivalent O(1)Li4Ni2 octahedra, edges with six equivalent O(1)Li4Ni2 octahedra, and edges with six equivalent F(1)Li5Ni octahedra. The corner-sharing octahedral tilt angles range from 4-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ni(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.997
_cell_length_b   5.030
_cell_length_c   5.873
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   107.766
_symmetry_Int_Tables_number   1
_cell_volume   140.590
_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
  F  F0  1  0.995  0.250  0.378  1.0
  F  F1  1  0.495  0.250  0.622  1.0
  F  F2  1  0.505  0.750  0.378  1.0
  F  F3  1  0.005  0.750  0.622  1.0
  Li  Li4  1  0.750  0.500  0.884  1.0
  Li  Li5  1  0.250  0.500  0.116  1.0
  Li  Li6  1  0.750  0.500  0.361  1.0
  Li  Li7  1  0.250  0.500  0.639  1.0
  Li  Li8  1  0.750  1.000  0.634  1.0
  Li  Li9  1  0.250  1.000  0.366  1.0
  Ni  Ni10  1  0.750  0.000  0.111  1.0
  Ni  Ni11  1  0.250  0.000  0.889  1.0
  O  O12  1  0.985  0.772  0.113  1.0
  O  O13  1  0.515  0.228  0.113  1.0
  O  O14  1  0.485  0.772  0.887  1.0
  O  O15  1  0.015  0.228  0.887  1.0
[/CIF]
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