Li(FeO2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  a faceface with one Fe(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-63°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners 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 two equivalent Fe(4)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners 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 two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(6)LiFe3 trigonal pyramid, corners with two equivalent O(7)LiFe3 trigonal pyramids, edges with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(6)LiFe3 trigonal pyramid, and  an edgeedge with one O(7)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(6)LiFe3 trigonal pyramids, corners with three equivalent O(7)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(4)LiFe3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(7)LiFe3 trigonal pyramid, corners with two equivalent O(6)LiFe3 trigonal pyramids, edges with two equivalent O(1)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(6)LiFe3 trigonal pyramid, and  an edgeedge with one O(7)LiFe3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(7)LiFe3 trigonal pyramids, corners with three equivalent O(6)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(2)LiFe3 trigonal pyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 trigonal bipyramid, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with three equivalent O(4)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(7)LiFe3 trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(1)Li2Fe3 trigonal bipyramids, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with three equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(6)LiFe3 trigonal pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom.
Li(FeO2)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Li(1)-O(1) bond length is 2.21 Å. The Li(1)-O(3) bond length is 2.25 Å. The Li(1)-O(4) bond length is 2.01 Å. The Li(1)-O(5) bond length is 2.48 Å. The Li(1)-O(6) bond length is 2.04 Å. The Li(1)-O(8) bond length is 2.27 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  a faceface with one Fe(3)O6 octahedra, and  a faceface with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-63°. The Li(2)-O(1) bond length is 2.28 Å. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(3) bond length is 2.25 Å. The Li(2)-O(5) bond length is 2.31 Å. The Li(2)-O(7) bond length is 2.05 Å. The Li(2)-O(8) bond length is 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-63°. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.01 Å. The Fe(1)-O(6) bond length is 2.14 Å. The Fe(1)-O(7) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-54°. The Fe(2)-O(2) bond length is 1.92 Å. The Fe(2)-O(3) bond length is 1.91 Å. The Fe(2)-O(4) bond length is 1.94 Å. The Fe(2)-O(5) bond length is 1.93 Å. The Fe(2)-O(6) bond length is 1.92 Å. The Fe(2)-O(8) bond length is 1.96 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners 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 two equivalent Fe(4)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Fe(3)-O(1) bond length is 1.94 Å. The Fe(3)-O(2) bond length is 1.95 Å. The Fe(3)-O(4) bond length is 1.91 Å. The Fe(3)-O(5) bond length is 1.96 Å. The Fe(3)-O(7) bond length is 1.94 Å. The Fe(3)-O(8) bond length is 1.91 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners 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 two equivalent Fe(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Fe(4)-O(1) bond length is 1.98 Å. The Fe(4)-O(2) bond length is 1.99 Å. The Fe(4)-O(3) bond length is 2.14 Å. The Fe(4)-O(6) bond length is 1.94 Å. The Fe(4)-O(7) bond length is 2.08 Å. The Fe(4)-O(8) bond length is 2.11 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(6)LiFe3 trigonal pyramid, corners with two equivalent O(7)LiFe3 trigonal pyramids, edges with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(6)LiFe3 trigonal pyramid, and  an edgeedge with one O(7)LiFe3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(6)LiFe3 trigonal pyramids, corners with three equivalent O(7)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(4)LiFe3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiFe3 trigonal pyramid,  a cornercorner with one O(7)LiFe3 trigonal pyramid, corners with two equivalent O(6)LiFe3 trigonal pyramids, edges with two equivalent O(1)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid,  an edgeedge with one O(4)LiFe3 trigonal pyramid,  an edgeedge with one O(6)LiFe3 trigonal pyramid, and  an edgeedge with one O(7)LiFe3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(7)LiFe3 trigonal pyramids, corners with three equivalent O(6)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(2)LiFe3 trigonal pyramid. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(1)Li2Fe3 trigonal bipyramid, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with three equivalent O(4)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(7)LiFe3 trigonal pyramid. In the seventh O site, O(7) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(4) atom to form OLiFe3 trigonal pyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid, corners with two equivalent O(1)Li2Fe3 trigonal bipyramids, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with three equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one O(1)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid, and  an edgeedge with one O(6)LiFe3 trigonal pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom.