Li2(FeO2)3 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(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-55°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-55°. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-46°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-44°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-55°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-45°. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids.
Li2(FeO2)3 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(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, corners with three equivalent Fe(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. The Li(1)-O(10) bond length is 2.13 Å. The Li(1)-O(12) bond length is 2.40 Å. The Li(1)-O(2) bond length is 2.26 Å. The Li(1)-O(4) bond length is 2.21 Å. The Li(1)-O(6) bond length is 2.08 Å. The Li(1)-O(8) bond length is 2.23 Å. In the second Li site, Li(2) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-55°. The Li(2)-O(1) bond length is 2.23 Å. The Li(2)-O(11) bond length is 2.25 Å. The Li(2)-O(3) bond length is 2.25 Å. The Li(2)-O(5) bond length is 2.09 Å. The Li(2)-O(7) bond length is 2.37 Å. The Li(2)-O(9) bond length is 2.15 Å. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-53°. The Li(3)-O(1) bond length is 2.10 Å. The Li(3)-O(11) bond length is 2.18 Å. The Li(3)-O(3) bond length is 2.23 Å. The Li(3)-O(5) bond length is 2.18 Å. The Li(3)-O(7) bond length is 2.31 Å. The Li(3)-O(9) bond length is 2.23 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. The Li(4)-O(10) bond length is 2.23 Å. The Li(4)-O(12) bond length is 2.27 Å. The Li(4)-O(2) bond length is 2.11 Å. The Li(4)-O(4) bond length is 2.17 Å. The Li(4)-O(6) bond length is 2.20 Å. The Li(4)-O(8) bond length is 2.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and edges with three equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-55°. The Fe(1)-O(10) bond length is 2.07 Å. The Fe(1)-O(11) bond length is 2.02 Å. The Fe(1)-O(2) bond length is 2.18 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(6) bond length is 2.12 Å. The Fe(1)-O(7) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, edges with three equivalent Fe(6)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-46°. The Fe(2)-O(1) bond length is 2.05 Å. The Fe(2)-O(12) bond length is 2.05 Å. The Fe(2)-O(4) bond length is 2.05 Å. The Fe(2)-O(5) bond length is 2.02 Å. The Fe(2)-O(8) bond length is 2.05 Å. The Fe(2)-O(9) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(5)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-44°. The Fe(3)-O(10) bond length is 2.04 Å. The Fe(3)-O(11) bond length is 2.08 Å. The Fe(3)-O(2) bond length is 2.07 Å. The Fe(3)-O(3) bond length is 2.03 Å. The Fe(3)-O(6) bond length is 1.96 Å. The Fe(3)-O(7) bond length is 2.05 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-55°. The Fe(4)-O(1) bond length is 2.19 Å. The Fe(4)-O(12) bond length is 2.01 Å. The Fe(4)-O(4) bond length is 2.03 Å. The Fe(4)-O(5) bond length is 2.03 Å. The Fe(4)-O(8) bond length is 2.00 Å. The Fe(4)-O(9) bond length is 2.13 Å. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(3)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-45°. The Fe(5)-O(10) bond length is 1.97 Å. The Fe(5)-O(11) bond length is 1.99 Å. The Fe(5)-O(2) bond length is 1.90 Å. The Fe(5)-O(3) bond length is 2.08 Å. The Fe(5)-O(6) bond length is 2.05 Å. The Fe(5)-O(7) bond length is 1.93 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(4)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-46°. The Fe(6)-O(1) bond length is 1.91 Å. The Fe(6)-O(12) bond length is 1.95 Å. The Fe(6)-O(4) bond length is 2.04 Å. The Fe(6)-O(5) bond length is 2.04 Å. The Fe(6)-O(8) bond length is 2.07 Å. The Fe(6)-O(9) bond length is 2.01 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(4), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(3), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Li(1), one Li(4), one Fe(2), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi2Fe3 trigonal bipyramids.