The structure described by LiNiSO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one F(1) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(8), and one F(2) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ni site, Ni(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Ni(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.196
_cell_length_b   5.432
_cell_length_c   7.271
_cell_angle_alpha   107.391
_cell_angle_beta   108.004
_cell_angle_gamma   97.287
_symmetry_Int_Tables_number   1
_cell_volume   180.729
_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  0.117  0.913  0.756  1.0
  F  F1  1  0.883  0.087  0.244  1.0
  Li  Li2  1  0.267  0.629  0.787  1.0
  Li  Li3  1  0.733  0.371  0.213  1.0
  Ni  Ni4  1  1.000  1.000  0.500  1.0
  Ni  Ni5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.609  0.756  0.410  1.0
  O  O7  1  0.392  0.244  0.590  1.0
  O  O8  1  0.108  0.657  0.343  1.0
  O  O9  1  0.892  0.343  0.657  1.0
  O  O10  1  0.318  0.353  0.144  1.0
  O  O11  1  0.682  0.646  0.856  1.0
  O  O12  1  0.275  0.771  0.093  1.0
  O  O13  1  0.725  0.228  0.907  1.0
  S  S14  1  0.327  0.639  0.249  1.0
  S  S15  1  0.673  0.361  0.751  1.0
[/CIF]
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The structure described by LiNiSO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one F(1) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(8), and one F(2) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ni site, Ni(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Ni(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.196
_cell_length_b   5.432
_cell_length_c   7.271
_cell_angle_alpha   107.391
_cell_angle_beta   108.004
_cell_angle_gamma   97.287
_symmetry_Int_Tables_number   1
_cell_volume   180.729
_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  0.117  0.913  0.756  1.0
  F  F1  1  0.883  0.087  0.244  1.0
  Li  Li2  1  0.267  0.629  0.787  1.0
  Li  Li3  1  0.733  0.371  0.213  1.0
  Ni  Ni4  1  1.000  1.000  0.500  1.0
  Ni  Ni5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.609  0.756  0.410  1.0
  O  O7  1  0.392  0.244  0.590  1.0
  O  O8  1  0.108  0.657  0.343  1.0
  O  O9  1  0.892  0.343  0.657  1.0
  O  O10  1  0.318  0.353  0.144  1.0
  O  O11  1  0.682  0.646  0.856  1.0
  O  O12  1  0.275  0.771  0.093  1.0
  O  O13  1  0.725  0.228  0.907  1.0
  S  S14  1  0.327  0.639  0.249  1.0
  S  S15  1  0.673  0.361  0.751  1.0
[/CIF]
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