Li2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with four equivalent O(2)Li5Fe octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(3), three equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°.
Li2FeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Li(1)-O(2) bond length is 2.11 Å. Both Li(1)-O(1) bond lengths are 2.21 Å. There is one shorter (2.07 Å) and two longer (2.15 Å) Li(1)-O(3) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Li(2)-O(1) bond lengths are 2.11 Å. All Li(2)-O(2) bond lengths are 2.06 Å. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. Both Li(3)-O(3) bond lengths are 2.06 Å. All Li(3)-O(2) bond lengths are 2.08 Å. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Fe(1)-O(2) bond length is 1.77 Å. Both Fe(1)-O(3) bond lengths are 1.93 Å. There are two shorter (1.98 Å) and one longer (1.99 Å) Fe(1)-O(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share  a cornercorner with one O(1)Li3Fe3 octahedra,  a cornercorner with one O(3)Li4Fe2 octahedra, corners with four equivalent O(2)Li5Fe octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(3), three equivalent Li(1), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share  a cornercorner with one O(3)Li4Fe2 octahedra,  a cornercorner with one O(2)Li5Fe octahedra, corners with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li4Fe2 octahedra, and edges with four equivalent O(2)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°.