Li3FeO3 crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent O(3) and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the sixth Li site, Li(6) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the seventh Li site, Li(7) is bonded to one O(3), one O(6), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(6), two equivalent Li(1), one Fe(2), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe trigonal bipyramid,  a cornercorner with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one O(1)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid, edges with two equivalent O(5)Li4Fe trigonal bipyramids, and edges with two equivalent O(6)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second O site, O(2) is bonded to two equivalent Li(2), two equivalent Li(5), and two equivalent Fe(1) atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe trigonal bipyramids, and edges with four equivalent O(4)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the third O site, O(3) is bonded to two equivalent Li(3), two equivalent Li(7), and two equivalent Fe(1) atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(3)Li4Fe2 octahedra, corners with two equivalent O(5)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe trigonal bipyramids, and edges with four equivalent O(7)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth O site, O(4) is bonded to one Li(2), one Li(6), two equivalent Li(5), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and  an edgeedge with one O(4)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(5), two equivalent Li(4), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(7)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(6)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the sixth O site, O(6) is bonded to one Li(1), one Li(7), two equivalent Li(6), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids, corners with two equivalent O(7)Li4Fe trigonal bipyramids,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(5)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), two equivalent Li(7), and one Fe(3) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids, corners with two equivalent O(7)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, and  an edgeedge with one O(7)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.
Li3FeO3 crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. The Li(1)-O(5) bond length is 1.93 Å. The Li(1)-O(6) bond length is 1.97 Å. Both Li(1)-O(1) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Both Li(2)-O(2) bond lengths are 1.99 Å. Both Li(2)-O(4) bond lengths are 2.00 Å. In the third Li site, Li(3) is bonded to two equivalent O(3) and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Both Li(3)-O(3) bond lengths are 2.00 Å. Both Li(3)-O(7) bond lengths are 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(5) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(4)-O(1) bond length is 2.26 Å. The Li(4)-O(7) bond length is 1.94 Å. Both Li(4)-O(5) bond lengths are 1.96 Å. In the fifth Li site, Li(5) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(5)-O(2) bond length is 2.32 Å. The Li(5)-O(5) bond length is 1.89 Å. Both Li(5)-O(4) bond lengths are 1.96 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(6)-O(1) bond length is 2.35 Å. The Li(6)-O(4) bond length is 1.93 Å. Both Li(6)-O(6) bond lengths are 1.94 Å. In the seventh Li site, Li(7) is bonded to one O(3), one O(6), and two equivalent O(7) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(7)-O(3) bond length is 2.31 Å. The Li(7)-O(6) bond length is 1.93 Å. Both Li(7)-O(7) bond lengths are 1.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(5) bond length is 1.84 Å. The Fe(1)-O(6) bond length is 1.84 Å. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Fe(2)-O(1) bond lengths are 2.00 Å. Both Fe(2)-O(4) bond lengths are 1.89 Å. In the third Fe site, Fe(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(7) atoms. Both Fe(3)-O(1) bond lengths are 1.94 Å. Both Fe(3)-O(7) bond lengths are 1.85 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(6), two equivalent Li(1), one Fe(2), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe trigonal bipyramid,  a cornercorner with one O(7)Li4Fe trigonal bipyramid,  an edgeedge with one O(1)Li4Fe2 octahedra,  an edgeedge with one O(4)Li4Fe trigonal bipyramid,  an edgeedge with one O(7)Li4Fe trigonal bipyramid, edges with two equivalent O(5)Li4Fe trigonal bipyramids, and edges with two equivalent O(6)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second O site, O(2) is bonded to two equivalent Li(2), two equivalent Li(5), and two equivalent Fe(1) atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Fe trigonal bipyramids, and edges with four equivalent O(4)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the third O site, O(3) is bonded to two equivalent Li(3), two equivalent Li(7), and two equivalent Fe(1) atoms to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(3)Li4Fe2 octahedra, corners with two equivalent O(5)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li4Fe2 octahedra, edges with two equivalent O(6)Li4Fe trigonal bipyramids, and edges with four equivalent O(7)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth O site, O(4) is bonded to one Li(2), one Li(6), two equivalent Li(5), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and  an edgeedge with one O(4)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(5), two equivalent Li(4), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(3)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(7)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(6)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the sixth O site, O(6) is bonded to one Li(1), one Li(7), two equivalent Li(6), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids, corners with two equivalent O(7)Li4Fe trigonal bipyramids,  an edgeedge with one O(3)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(5)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), two equivalent Li(7), and one Fe(3) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids, corners with two equivalent O(7)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent O(3)Li4Fe2 octahedra, and  an edgeedge with one O(7)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.