LiFe3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent O(2)LiFe5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OLiFe5 octahedra that share corners with six equivalent O(2)LiFe5 octahedra, edges with four equivalent O(2)LiFe5 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedra are not tilted.
LiFe3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Both Li(1)-O(2) bond lengths are 2.04 Å. There are two shorter (2.17 Å) and two longer (2.24 Å) Li(1)-O(1) bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Fe(1)-O(1) bond lengths are 2.11 Å. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe(1)-O(2) bond lengths. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Both Fe(2)-O(2) bond lengths are 2.15 Å. There are two shorter (2.10 Å) and two longer (2.19 Å) Fe(2)-O(1) bond lengths. In the third Fe site, Fe(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Fe(3)-O(1) bond lengths are 2.08 Å. There are two shorter (2.08 Å) and two longer (2.09 Å) Fe(3)-O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), one Fe(3), and two equivalent Fe(2) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(1)Li2Fe4 octahedra, edges with four equivalent O(1)Li2Fe4 octahedra, and edges with eight equivalent O(2)LiFe5 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Fe(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form OLiFe5 octahedra that share corners with six equivalent O(2)LiFe5 octahedra, edges with four equivalent O(2)LiFe5 octahedra, and edges with eight equivalent O(1)Li2Fe4 octahedra. The corner-sharing octahedra are not tilted.