Li3(FeO3)2 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(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids.
Li3(FeO3)2 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(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.42 Å. The Li(1)-O(6) bond length is 2.24 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. The Li(2)-O(1) bond length is 2.08 Å. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.29 Å. The Li(2)-O(4) bond length is 2.31 Å. The Li(2)-O(5) bond length is 2.02 Å. The Li(2)-O(6) bond length is 2.04 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. The Li(3)-O(1) bond length is 2.16 Å. The Li(3)-O(2) bond length is 2.08 Å. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.04 Å. The Li(3)-O(5) bond length is 2.22 Å. The Li(3)-O(6) bond length is 2.32 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.87 Å. The Fe(1)-O(3) bond length is 1.85 Å. The Fe(1)-O(4) bond length is 1.92 Å. The Fe(1)-O(5) bond length is 1.91 Å. The Fe(1)-O(6) bond length is 1.91 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. The Fe(2)-O(1) bond length is 1.93 Å. The Fe(2)-O(2) bond length is 2.06 Å. The Fe(2)-O(3) bond length is 2.03 Å. The Fe(2)-O(4) bond length is 1.89 Å. The Fe(2)-O(5) bond length is 1.94 Å. The Fe(2)-O(6) bond length is 1.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids.