The material structure described by LiNiF3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. F(1) is bonded to two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing FLi2Ni2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   5.448
_cell_length_c   5.448
_cell_angle_alpha   55.212
_cell_angle_beta   55.212
_cell_angle_gamma   55.212
_symmetry_Int_Tables_number   1
_cell_volume   101.622
_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  0.702  0.702  0.702  1.0
  Li  Li1  1  0.298  0.298  0.298  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.729  0.106  0.397  1.0
  F  F5  1  0.106  0.397  0.729  1.0
  F  F6  1  0.397  0.729  0.106  1.0
  F  F7  1  0.603  0.271  0.894  1.0
  F  F8  1  0.894  0.603  0.271  1.0
  F  F9  1  0.271  0.894  0.603  1.0
[/CIF]
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The material structure described by LiNiF3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent F(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ni site, Ni(2) is bonded to six equivalent F(1) atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 44°. F(1) is bonded to two equivalent Li(1), one Ni(1), and one Ni(2) atom to form a mixture of corner and edge-sharing FLi2Ni2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.448
_cell_length_b   5.448
_cell_length_c   5.448
_cell_angle_alpha   55.212
_cell_angle_beta   55.212
_cell_angle_gamma   55.212
_symmetry_Int_Tables_number   1
_cell_volume   101.622
_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  0.702  0.702  0.702  1.0
  Li  Li1  1  0.298  0.298  0.298  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.729  0.106  0.397  1.0
  F  F5  1  0.106  0.397  0.729  1.0
  F  F6  1  0.397  0.729  0.106  1.0
  F  F7  1  0.603  0.271  0.894  1.0
  F  F8  1  0.894  0.603  0.271  1.0
  F  F9  1  0.271  0.894  0.603  1.0
[/CIF]
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