LiFeO3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one O(1)Li2FeO tetrahedra and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one O(1) atom to form distorted OLi2FeO tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent O(1)Li2FeO tetrahedra, and corners with five equivalent O(2)LiFe3 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. In the second O site, O(2) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 trigonal pyramids that share corners with five equivalent O(1)Li2FeO tetrahedra, corners with two equivalent O(2)LiFe3 trigonal pyramids, and edges with two equivalent O(2)LiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1) and two equivalent Fe(1) atoms.
LiFeO3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. The Li(1)-O(2) bond length is 2.16 Å. Both Li(1)-O(1) bond lengths are 2.05 Å. There is one shorter (1.99 Å) and two longer (2.40 Å) Li(1)-O(3) bond lengths. Fe(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one O(1)Li2FeO tetrahedra and edges with four equivalent Fe(1)O6 octahedra. The Fe(1)-O(1) bond length is 1.90 Å. Both Fe(1)-O(3) bond lengths are 1.89 Å. There are two shorter (1.96 Å) and one longer (1.97 Å) Fe(1)-O(2) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one O(1) atom to form distorted OLi2FeO tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent O(1)Li2FeO tetrahedra, and corners with five equivalent O(2)LiFe3 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. The O(1)-O(1) bond length is 1.47 Å. In the second O site, O(2) is bonded to one Li(1) and three equivalent Fe(1) atoms to form OLiFe3 trigonal pyramids that share corners with five equivalent O(1)Li2FeO tetrahedra, corners with two equivalent O(2)LiFe3 trigonal pyramids, and edges with two equivalent O(2)LiFe3 trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Li(1) and two equivalent Fe(1) atoms.