Li3(FeO3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(4), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids.
Li3(FeO3)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Li(1)-O(2) bond lengths are 1.96 Å. Both Li(1)-O(3) bond lengths are 2.20 Å. Both Li(1)-O(6) bond lengths are 2.22 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(4)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Both Li(2)-O(1) bond lengths are 1.98 Å. Both Li(2)-O(4) bond lengths are 2.19 Å. Both Li(2)-O(5) bond lengths are 2.18 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. The Li(3)-O(3) bond length is 2.23 Å. The Li(3)-O(4) bond length is 2.02 Å. The Li(3)-O(5) bond length is 2.02 Å. The Li(3)-O(6) bond length is 2.21 Å. There is one shorter (2.10 Å) and one longer (2.11 Å) Li(3)-O(2) bond length. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. The Li(4)-O(3) bond length is 1.99 Å. The Li(4)-O(4) bond length is 2.34 Å. The Li(4)-O(5) bond length is 2.34 Å. The Li(4)-O(6) bond length is 1.99 Å. Both Li(4)-O(1) bond lengths are 2.09 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 1.89 Å. The Fe(1)-O(5) bond length is 1.92 Å. The Fe(1)-O(6) bond length is 2.07 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe(1)-O(2) bond length. In the second Fe site, Fe(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Fe(2)-O(3) bond length is 1.86 Å. The Fe(2)-O(4) bond length is 1.94 Å. The Fe(2)-O(5) bond length is 1.92 Å. The Fe(2)-O(6) bond length is 1.85 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe(2)-O(1) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(4), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of corner and edge-sharing OLi3Fe2 square pyramids.