Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Li site, Li(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(4)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(2)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li3FeO4 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(3) bond length is 2.03 Å. There is one shorter (2.07 Å) and one longer (2.09 Å) Li(1)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.08 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Li(2)-O(2) bond length is 2.16 Å. The Li(2)-O(4) bond length is 2.25 Å. There is one shorter (2.15 Å) and one longer (2.16 Å) Li(2)-O(1) bond length. Both Li(2)-O(3) bond lengths are 2.16 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(3)-O(1) bond length is 2.04 Å. The Li(3)-O(3) bond length is 2.02 Å. There is one shorter (2.08 Å) and one longer (2.09 Å) Li(3)-O(2) bond length. Both Li(3)-O(4) bond lengths are 2.07 Å. Fe(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. The Fe(1)-O(2) bond length is 1.85 Å. The Fe(1)-O(4) bond length is 1.85 Å. Both Fe(1)-O(1) bond lengths are 1.98 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(4)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Fe(1) atoms to form OLi4Fe2 octahedra that share corners with six equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, edges with four equivalent O(2)Li5Fe octahedra, and edges with four equivalent O(4)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Fe(1) atom to form OLi5Fe octahedra that share corners with six equivalent O(2)Li5Fe octahedra, edges with two equivalent O(2)Li5Fe octahedra, edges with two equivalent O(4)Li5Fe octahedra, edges with four equivalent O(1)Li4Fe2 octahedra, and edges with four equivalent O(3)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.