Li2FeO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are four 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. 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 LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the fourth Li site, Li(4) 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(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 3-10°. 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(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. 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(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. 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 Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.
Li2FeO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. There are four 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.15 Å. The Li(1)-O(6) bond length is 2.11 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 LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. The Li(2)-O(1) bond length is 2.01 Å. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.00 Å. The Li(2)-O(4) bond length is 2.22 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.19 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(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(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Li(3)-O(1) bond length is 2.07 Å. The Li(3)-O(2) bond length is 2.11 Å. The Li(3)-O(3) bond length is 2.10 Å. The Li(3)-O(4) bond length is 2.16 Å. The Li(3)-O(5) bond length is 2.01 Å. The Li(3)-O(6) bond length is 2.12 Å. In the fourth Li site, Li(4) 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 LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(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 3-10°. The Li(4)-O(1) bond length is 2.11 Å. The Li(4)-O(2) bond length is 2.07 Å. The Li(4)-O(3) bond length is 2.01 Å. The Li(4)-O(4) bond length is 2.12 Å. The Li(4)-O(5) bond length is 2.10 Å. The Li(4)-O(6) bond length is 2.16 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(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Fe(1)-O(1) bond length is 1.83 Å. The Fe(1)-O(2) bond length is 2.14 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 1.89 Å. The Fe(1)-O(5) bond length is 1.82 Å. The Fe(1)-O(6) bond length is 1.89 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(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. The Fe(2)-O(1) bond length is 2.14 Å. The Fe(2)-O(2) bond length is 1.83 Å. The Fe(2)-O(3) bond length is 1.82 Å. The Fe(2)-O(4) bond length is 1.89 Å. The Fe(2)-O(5) bond length is 2.12 Å. The Fe(2)-O(6) bond length is 1.89 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 Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°.