The compound described by LiFeNiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(1)LiFe2Ni trigonal pyramid, and edges with two equivalent O(2)LiFeNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Ni(1) atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(2)LiFeNi2 trigonal pyramid, and edges with two equivalent O(1)LiFe2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.943
_cell_length_c   5.943
_cell_angle_alpha   123.091
_cell_angle_beta   122.203
_cell_angle_gamma   85.475
_symmetry_Int_Tables_number   1
_cell_volume   141.976
_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  0.118  0.868  0.250  1.0
  Li  Li1  1  0.882  0.132  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.255  0.278  0.523  1.0
  O  O7  1  0.265  0.736  0.529  1.0
  O  O8  1  0.707  0.736  0.971  1.0
  O  O9  1  0.255  0.732  0.977  1.0
  O  O10  1  0.745  0.268  0.023  1.0
  O  O11  1  0.735  0.264  0.471  1.0
  O  O12  1  0.293  0.264  0.029  1.0
  O  O13  1  0.745  0.722  0.477  1.0
[/CIF]
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The compound described by LiFeNiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(1)LiFe2Ni trigonal pyramid, and edges with two equivalent O(2)LiFeNi2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Fe(1), and two equivalent Ni(1) atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with six equivalent O(1)LiFe2Ni trigonal pyramids, corners with six equivalent O(2)LiFeNi2 trigonal pyramids,  an edgeedge with one O(2)LiFeNi2 trigonal pyramid, and edges with two equivalent O(1)LiFe2Ni trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.943
_cell_length_b   5.943
_cell_length_c   5.943
_cell_angle_alpha   123.091
_cell_angle_beta   122.203
_cell_angle_gamma   85.475
_symmetry_Int_Tables_number   1
_cell_volume   141.976
_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  0.118  0.868  0.250  1.0
  Li  Li1  1  0.882  0.132  0.750  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.255  0.278  0.523  1.0
  O  O7  1  0.265  0.736  0.529  1.0
  O  O8  1  0.707  0.736  0.971  1.0
  O  O9  1  0.255  0.732  0.977  1.0
  O  O10  1  0.745  0.268  0.023  1.0
  O  O11  1  0.735  0.264  0.471  1.0
  O  O12  1  0.293  0.264  0.029  1.0
  O  O13  1  0.745  0.722  0.477  1.0
[/CIF]
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