LiFe2O3 crystallizes in the triclinic P1 space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted 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 1-16°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 three equivalent Fe(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted 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 three equivalent Fe(1)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. 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 4-15°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Fe(1) 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 three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(2) 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 three equivalent O(2)Li3Fe3 octahedra, and edges with six equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 9-15°.
LiFe2O3 crystallizes in the triclinic P1 space group. Li(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted 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 1-16°. There are a spread of Li(1)-O(2) bond distances ranging from 2.23-2.47 Å. There are a spread of Li(1)-O(3) bond distances ranging from 2.06-2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) 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 three equivalent Fe(2)O6 octahedra, and edges with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. All Fe(1)-O(1) bond lengths are 2.12 Å. There is one shorter (2.01 Å) and two longer (2.03 Å) Fe(1)-O(2) bond lengths. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted 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 three equivalent Fe(1)O6 octahedra, and edges with six equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. There is one shorter (2.13 Å) and two longer (2.50 Å) Fe(2)-O(1) bond lengths. There is one shorter (1.98 Å) and two longer (2.10 Å) Fe(2)-O(3) 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 4-15°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Fe(1) 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 three equivalent O(3)Li3Fe3 octahedra, and edges with six equivalent O(2)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 4-14°. In the third O site, O(3) is bonded to three equivalent Li(1) and three equivalent Fe(2) 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 three equivalent O(2)Li3Fe3 octahedra, and edges with six equivalent O(3)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles range from 9-15°.