LiFeO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi4Fe square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Fe(1) atoms.
LiFeO3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-17°. Both Li(1)-O(2) bond lengths are 2.22 Å. All Li(1)-O(1) bond lengths are 2.10 Å. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. Both Li(2)-O(3) bond lengths are 2.16 Å. All Li(2)-O(1) bond lengths are 2.11 Å. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. The Fe(1)-O(1) bond length is 1.75 Å. Both Fe(1)-O(3) bond lengths are 1.87 Å. There are two shorter (1.96 Å) and one longer (2.03 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), two equivalent Li(2), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi4Fe square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Fe(1) atoms.