Li(Fe2O3)4 crystallizes in the monoclinic P2 space group. Li(1) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(2) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-77°. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-77°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form OFe4 tetrahedra that share corners with two equivalent O(3)Fe4 tetrahedra, corners with three equivalent O(2)LiFe3 tetrahedra,  a cornercorner with one O(5)Fe4 trigonal pyramid,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 tetrahedra, and  an edgeedge with one O(5)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 tetrahedra that share  a cornercorner with one O(2)LiFe3 tetrahedra, corners with two equivalent O(3)Fe4 tetrahedra, corners with three equivalent O(1)Fe4 tetrahedra, and  a cornercorner with one O(5)Fe4 trigonal pyramid. In the third O site, O(3) is bonded to one Fe(1), one Fe(4), and two equivalent Fe(3) atoms to form distorted OFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)LiFe3 tetrahedra, corners with three equivalent O(5)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and  an edgeedge with one O(3)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded to two equivalent Fe(1) and two equivalent Fe(3) atoms to form distorted OFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)LiFe3 tetrahedra, corners with six equivalent O(3)Fe4 tetrahedra, and edges with two equivalent O(1)Fe4 tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(2) atoms.
Li(Fe2O3)4 crystallizes in the monoclinic P2 space group. Li(1) is bonded in a trigonal planar geometry to one O(6) and two equivalent O(2) atoms. The Li(1)-O(6) bond length is 1.88 Å. Both Li(1)-O(2) bond lengths are 1.99 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.11 Å. The Fe(1)-O(7) bond length is 2.00 Å. There is one shorter (2.07 Å) and one longer (2.13 Å) Fe(1)-O(1) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-77°. The Fe(2)-O(1) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 2.00 Å. The Fe(2)-O(4) bond length is 1.90 Å. The Fe(2)-O(8) bond length is 1.85 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(4), one O(5), one O(7), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with three equivalent Fe(4)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. The Fe(3)-O(1) bond length is 2.11 Å. The Fe(3)-O(4) bond length is 2.02 Å. The Fe(3)-O(5) bond length is 2.07 Å. The Fe(3)-O(7) bond length is 2.17 Å. Both Fe(3)-O(3) bond lengths are 2.12 Å. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-77°. The Fe(4)-O(2) bond length is 1.97 Å. The Fe(4)-O(3) bond length is 1.99 Å. The Fe(4)-O(4) bond length is 1.92 Å. The Fe(4)-O(6) bond length is 1.86 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form OFe4 tetrahedra that share corners with two equivalent O(3)Fe4 tetrahedra, corners with three equivalent O(2)LiFe3 tetrahedra,  a cornercorner with one O(5)Fe4 trigonal pyramid,  an edgeedge with one O(1)Fe4 tetrahedra,  an edgeedge with one O(3)Fe4 tetrahedra, and  an edgeedge with one O(5)Fe4 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Fe(4) atom to form OLiFe3 tetrahedra that share  a cornercorner with one O(2)LiFe3 tetrahedra, corners with two equivalent O(3)Fe4 tetrahedra, corners with three equivalent O(1)Fe4 tetrahedra, and  a cornercorner with one O(5)Fe4 trigonal pyramid. In the third O site, O(3) is bonded to one Fe(1), one Fe(4), and two equivalent Fe(3) atoms to form distorted OFe4 tetrahedra that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)LiFe3 tetrahedra, corners with three equivalent O(5)Fe4 trigonal pyramids,  an edgeedge with one O(1)Fe4 tetrahedra, and  an edgeedge with one O(3)Fe4 tetrahedra. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fifth O site, O(5) is bonded to two equivalent Fe(1) and two equivalent Fe(3) atoms to form distorted OFe4 trigonal pyramids that share corners with two equivalent O(1)Fe4 tetrahedra, corners with two equivalent O(2)LiFe3 tetrahedra, corners with six equivalent O(3)Fe4 tetrahedra, and edges with two equivalent O(1)Fe4 tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(4) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to two equivalent Fe(2) atoms.