The compound described by LiFeO3 is Corundum-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.914
_cell_length_b   4.914
_cell_length_c   9.709
_cell_angle_alpha   86.197
_cell_angle_beta   86.197
_cell_angle_gamma   118.447
_symmetry_Int_Tables_number   1
_cell_volume   204.419
_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  0.257  0.743  0.750  1.0
  Li  Li1  1  0.743  0.257  0.250  1.0
  Li  Li2  1  0.614  0.386  0.750  1.0
  Li  Li3  1  0.386  0.614  0.250  1.0
  Fe  Fe4  1  0.169  0.330  0.001  1.0
  Fe  Fe5  1  0.831  0.670  0.999  1.0
  Fe  Fe6  1  0.670  0.831  0.499  1.0
  Fe  Fe7  1  0.330  0.169  0.501  1.0
  O  O8  1  0.090  0.587  0.115  1.0
  O  O9  1  0.910  0.413  0.885  1.0
  O  O10  1  0.982  0.842  0.609  1.0
  O  O11  1  0.158  0.018  0.891  1.0
  O  O12  1  0.018  0.158  0.391  1.0
  O  O13  1  0.647  0.525  0.391  1.0
  O  O14  1  0.842  0.982  0.109  1.0
  O  O15  1  0.475  0.353  0.109  1.0
  O  O16  1  0.353  0.475  0.609  1.0
  O  O17  1  0.525  0.647  0.891  1.0
  O  O18  1  0.587  0.090  0.615  1.0
  O  O19  1  0.413  0.910  0.385  1.0
[/CIF]
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The compound described by LiFeO3 is Corundum-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.914
_cell_length_b   4.914
_cell_length_c   9.709
_cell_angle_alpha   86.197
_cell_angle_beta   86.197
_cell_angle_gamma   118.447
_symmetry_Int_Tables_number   1
_cell_volume   204.419
_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  0.257  0.743  0.750  1.0
  Li  Li1  1  0.743  0.257  0.250  1.0
  Li  Li2  1  0.614  0.386  0.750  1.0
  Li  Li3  1  0.386  0.614  0.250  1.0
  Fe  Fe4  1  0.169  0.330  0.001  1.0
  Fe  Fe5  1  0.831  0.670  0.999  1.0
  Fe  Fe6  1  0.670  0.831  0.499  1.0
  Fe  Fe7  1  0.330  0.169  0.501  1.0
  O  O8  1  0.090  0.587  0.115  1.0
  O  O9  1  0.910  0.413  0.885  1.0
  O  O10  1  0.982  0.842  0.609  1.0
  O  O11  1  0.158  0.018  0.891  1.0
  O  O12  1  0.018  0.158  0.391  1.0
  O  O13  1  0.647  0.525  0.391  1.0
  O  O14  1  0.842  0.982  0.109  1.0
  O  O15  1  0.475  0.353  0.109  1.0
  O  O16  1  0.353  0.475  0.609  1.0
  O  O17  1  0.525  0.647  0.891  1.0
  O  O18  1  0.587  0.090  0.615  1.0
  O  O19  1  0.413  0.910  0.385  1.0
[/CIF]
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