LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(2)Li3Fe3 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second O site, O(2) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with five equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to three equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with five equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°.
LiFe2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two shorter (2.11 Å) and one longer (2.20 Å) Li(1)-O(2) bond length. There is one shorter (2.22 Å) and two longer (2.31 Å) Li(1)-O(3) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with five equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. The Fe(1)-O(2) bond length is 1.94 Å. Both Fe(1)-O(3) bond lengths are 2.02 Å. There are two shorter (2.15 Å) and one longer (2.18 Å) Fe(1)-O(1) bond length. In the second Fe site, Fe(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with five equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. The Fe(2)-O(3) bond length is 2.03 Å. Both Fe(2)-O(2) bond lengths are 2.12 Å. There is one shorter (2.21 Å) and two longer (2.31 Å) Fe(2)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Fe(1) and three equivalent Fe(2) atoms to form OFe6 octahedra that share corners with three equivalent O(2)Li3Fe3 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(1)Fe6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second O site, O(2) is bonded to three equivalent Li(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(3)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(2)Li3Fe3 octahedra, and edges with five equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to three equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(1)Fe6 octahedra, corners with three equivalent O(2)Li3Fe3 octahedra, edges with three equivalent O(1)Fe6 octahedra, edges with four equivalent O(3)Li3Fe3 octahedra, and edges with five equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 1-8°.