The compound described by LiNi2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with six equivalent Ni(1)O2F4 octahedra and corners with six equivalent Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are two 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 six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Ni(2)OF5 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(2)OF5 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted corner-sharing OLiNi3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNi2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   6.089
_cell_length_c   8.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   313.640
_cell_formula_units_Z   4
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  0.750  0.027  0.106  1.0
  Li  Li1  1  0.750  0.527  0.394  1.0
  Li  Li2  1  0.250  0.473  0.606  1.0
  Li  Li3  1  0.250  0.973  0.894  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  1.000  0.500  1.000  1.0
  Ni  Ni6  1  0.250  0.246  0.262  1.0
  Ni  Ni7  1  0.250  0.746  0.238  1.0
  Ni  Ni8  1  1.000  0.000  0.500  1.0
  Ni  Ni9  1  0.500  1.000  0.500  1.0
  Ni  Ni10  1  0.750  0.754  0.738  1.0
  Ni  Ni11  1  0.750  0.254  0.762  1.0
  O  O12  1  0.750  0.292  0.986  1.0
  O  O13  1  0.750  0.792  0.514  1.0
  O  O14  1  0.250  0.208  0.486  1.0
  O  O15  1  0.250  0.708  0.014  1.0
  F  F16  1  0.750  0.750  0.980  1.0
  F  F17  1  0.012  0.995  0.249  1.0
  F  F18  1  0.488  0.995  0.249  1.0
  F  F19  1  0.488  0.495  0.251  1.0
  F  F20  1  0.012  0.495  0.251  1.0
  F  F21  1  0.750  0.250  0.520  1.0
  F  F22  1  0.250  0.750  0.480  1.0
  F  F23  1  0.512  0.505  0.749  1.0
  F  F24  1  0.988  0.505  0.749  1.0
  F  F25  1  0.512  0.005  0.751  1.0
  F  F26  1  0.988  0.005  0.751  1.0
  F  F27  1  0.250  0.250  0.020  1.0
[/CIF]
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The compound described by LiNi2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with six equivalent Ni(1)O2F4 octahedra and corners with six equivalent Ni(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are two 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 six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(1)O2F4 octahedra, and edges with four equivalent Ni(2)OF5 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NiOF5 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Ni(2)OF5 octahedra, and edges with four equivalent Ni(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Ni(2), and two equivalent Ni(1) atoms to form distorted corner-sharing OLiNi3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(2), and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNi2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.984
_cell_length_b   6.089
_cell_length_c   8.608
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   313.640
_cell_formula_units_Z   4
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  0.750  0.027  0.106  1.0
  Li  Li1  1  0.750  0.527  0.394  1.0
  Li  Li2  1  0.250  0.473  0.606  1.0
  Li  Li3  1  0.250  0.973  0.894  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  1.000  0.500  1.000  1.0
  Ni  Ni6  1  0.250  0.246  0.262  1.0
  Ni  Ni7  1  0.250  0.746  0.238  1.0
  Ni  Ni8  1  1.000  0.000  0.500  1.0
  Ni  Ni9  1  0.500  1.000  0.500  1.0
  Ni  Ni10  1  0.750  0.754  0.738  1.0
  Ni  Ni11  1  0.750  0.254  0.762  1.0
  O  O12  1  0.750  0.292  0.986  1.0
  O  O13  1  0.750  0.792  0.514  1.0
  O  O14  1  0.250  0.208  0.486  1.0
  O  O15  1  0.250  0.708  0.014  1.0
  F  F16  1  0.750  0.750  0.980  1.0
  F  F17  1  0.012  0.995  0.249  1.0
  F  F18  1  0.488  0.995  0.249  1.0
  F  F19  1  0.488  0.495  0.251  1.0
  F  F20  1  0.012  0.495  0.251  1.0
  F  F21  1  0.750  0.250  0.520  1.0
  F  F22  1  0.250  0.750  0.480  1.0
  F  F23  1  0.512  0.505  0.749  1.0
  F  F24  1  0.988  0.505  0.749  1.0
  F  F25  1  0.512  0.005  0.751  1.0
  F  F26  1  0.988  0.005  0.751  1.0
  F  F27  1  0.250  0.250  0.020  1.0
[/CIF]
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