Li3(FeO3)2 crystallizes in the orthorhombic Pnn2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids.
Li3(FeO3)2 crystallizes in the orthorhombic Pnn2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. Both Li(1)-O(1) bond lengths are 2.17 Å. Both Li(1)-O(2) bond lengths are 2.12 Å. Both Li(1)-O(3) bond lengths are 2.09 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. Both Li(2)-O(1) bond lengths are 2.05 Å. Both Li(2)-O(2) bond lengths are 2.07 Å. Both Li(2)-O(3) bond lengths are 2.13 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. Both Li(3)-O(1) bond lengths are 2.12 Å. Both Li(3)-O(2) bond lengths are 2.18 Å. Both Li(3)-O(3) bond lengths are 2.05 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Both Fe(1)-O(1) bond lengths are 1.92 Å. Both Fe(1)-O(2) bond lengths are 1.97 Å. Both Fe(1)-O(3) bond lengths are 1.87 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. Both Fe(2)-O(1) bond lengths are 1.98 Å. Both Fe(2)-O(2) bond lengths are 1.92 Å. Both Fe(2)-O(3) bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids.