LiFeVO4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-17°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-20°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. In the third V site, V(3) is bonded to one O(10), one O(11), one O(4), one O(5), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(9)Li2V2Fe square pyramid,  a cornercorner with one O(12)Li2VFe2 square pyramid,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(12)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid, and edges with two equivalent O(7)Li2VFe2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(2), one Fe(2), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(12)Li2VFe2 square pyramids,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(1)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(9)Li2V2Fe square pyramids, and  an edgeedge with one O(4)LiV2Fe trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(3), one V(2), one V(3), and one Fe(2) atom to form distorted OLiV2Fe trigonal pyramids that share  a cornercorner with one O(9)Li2V2Fe square pyramid,  a cornercorner with one O(1)Li2VFe2 square pyramid,  a cornercorner with one O(12)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid, corners with two equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid, and  an edgeedge with one O(5)Li2VFe2 square pyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one V(3), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(9)Li2V2Fe square pyramid, corners with two equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(1)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid, edges with two equivalent O(12)Li2VFe2 square pyramids, and  an edgeedge with one O(4)LiV2Fe trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one Fe(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(2), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(3)Li2VFe2 square pyramid, corners with two equivalent O(5)Li2VFe2 square pyramids, corners with two equivalent O(4)LiV2Fe trigonal pyramids,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(12)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid, and edges with two equivalent O(1)Li2VFe2 square pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Fe(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one V(2), one V(3), and one Fe(3) atom to form OLi2V2Fe square pyramids that share  a cornercorner with one O(1)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(12)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(3)Li2VFe2 square pyramids, and  an edgeedge with one O(4)LiV2Fe trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(3), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one V(1), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(1)Li2VFe2 square pyramid, corners with two equivalent O(3)Li2VFe2 square pyramids,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(1)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, and edges with two equivalent O(5)Li2VFe2 square pyramids.
LiFeVO4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-17°. The Li(1)-O(1) bond length is 2.16 Å. The Li(1)-O(12) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.21 Å. The Li(1)-O(6) bond length is 2.23 Å. The Li(1)-O(7) bond length is 2.26 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. The Li(2)-O(1) bond length is 2.21 Å. The Li(2)-O(10) bond length is 2.12 Å. The Li(2)-O(2) bond length is 2.35 Å. The Li(2)-O(3) bond length is 2.14 Å. The Li(2)-O(7) bond length is 2.20 Å. The Li(2)-O(9) bond length is 2.24 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-20°. The Li(3)-O(11) bond length is 2.21 Å. The Li(3)-O(12) bond length is 2.36 Å. The Li(3)-O(3) bond length is 2.20 Å. The Li(3)-O(4) bond length is 2.05 Å. The Li(3)-O(5) bond length is 2.20 Å. The Li(3)-O(9) bond length is 2.19 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. The V(1)-O(1) bond length is 2.01 Å. The V(1)-O(11) bond length is 2.08 Å. The V(1)-O(12) bond length is 1.96 Å. The V(1)-O(2) bond length is 1.88 Å. The V(1)-O(6) bond length is 1.93 Å. The V(1)-O(8) bond length is 2.05 Å. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. The V(2)-O(2) bond length is 2.07 Å. The V(2)-O(3) bond length is 1.97 Å. The V(2)-O(4) bond length is 2.05 Å. The V(2)-O(7) bond length is 1.96 Å. The V(2)-O(8) bond length is 1.87 Å. The V(2)-O(9) bond length is 1.97 Å. In the third V site, V(3) is bonded to one O(10), one O(11), one O(4), one O(5), one O(6), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. The V(3)-O(10) bond length is 1.98 Å. The V(3)-O(11) bond length is 1.88 Å. The V(3)-O(4) bond length is 1.90 Å. The V(3)-O(5) bond length is 2.06 Å. The V(3)-O(6) bond length is 2.00 Å. The V(3)-O(9) bond length is 2.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. The Fe(1)-O(1) bond length is 2.01 Å. The Fe(1)-O(11) bond length is 2.03 Å. The Fe(1)-O(12) bond length is 2.00 Å. The Fe(1)-O(2) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 2.07 Å. The Fe(1)-O(7) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-20°. The Fe(2)-O(1) bond length is 2.05 Å. The Fe(2)-O(10) bond length is 2.01 Å. The Fe(2)-O(3) bond length is 2.02 Å. The Fe(2)-O(4) bond length is 2.04 Å. The Fe(2)-O(7) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. The Fe(3)-O(10) bond length is 1.96 Å. The Fe(3)-O(12) bond length is 2.15 Å. The Fe(3)-O(3) bond length is 2.13 Å. The Fe(3)-O(5) bond length is 1.96 Å. The Fe(3)-O(6) bond length is 2.02 Å. The Fe(3)-O(9) bond length is 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(9)Li2V2Fe square pyramid,  a cornercorner with one O(12)Li2VFe2 square pyramid,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(12)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid, and edges with two equivalent O(7)Li2VFe2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(2), one Fe(2), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(7)Li2VFe2 square pyramid, corners with two equivalent O(12)Li2VFe2 square pyramids,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(1)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(9)Li2V2Fe square pyramids, and  an edgeedge with one O(4)LiV2Fe trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(3), one V(2), one V(3), and one Fe(2) atom to form distorted OLiV2Fe trigonal pyramids that share  a cornercorner with one O(9)Li2V2Fe square pyramid,  a cornercorner with one O(1)Li2VFe2 square pyramid,  a cornercorner with one O(12)Li2VFe2 square pyramid,  a cornercorner with one O(3)Li2VFe2 square pyramid, corners with two equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid, and  an edgeedge with one O(5)Li2VFe2 square pyramid. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one V(3), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(9)Li2V2Fe square pyramid, corners with two equivalent O(7)Li2VFe2 square pyramids,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(1)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid, edges with two equivalent O(12)Li2VFe2 square pyramids, and  an edgeedge with one O(4)LiV2Fe trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(3), and one Fe(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one V(2), one Fe(1), and one Fe(2) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(3)Li2VFe2 square pyramid, corners with two equivalent O(5)Li2VFe2 square pyramids, corners with two equivalent O(4)LiV2Fe trigonal pyramids,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(12)Li2VFe2 square pyramid,  an edgeedge with one O(3)Li2VFe2 square pyramid, and edges with two equivalent O(1)Li2VFe2 square pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Fe(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one V(2), one V(3), and one Fe(3) atom to form OLi2V2Fe square pyramids that share  a cornercorner with one O(1)Li2VFe2 square pyramid,  a cornercorner with one O(5)Li2VFe2 square pyramid,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(12)Li2VFe2 square pyramid,  an edgeedge with one O(5)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, edges with two equivalent O(3)Li2VFe2 square pyramids, and  an edgeedge with one O(4)LiV2Fe trigonal pyramid. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(3), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), one V(3), and one Fe(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one V(1), one Fe(1), and one Fe(3) atom to form OLi2VFe2 square pyramids that share  a cornercorner with one O(1)Li2VFe2 square pyramid, corners with two equivalent O(3)Li2VFe2 square pyramids,  a cornercorner with one O(4)LiV2Fe trigonal pyramid,  an edgeedge with one O(9)Li2V2Fe square pyramid,  an edgeedge with one O(1)Li2VFe2 square pyramid,  an edgeedge with one O(7)Li2VFe2 square pyramid, and edges with two equivalent O(5)Li2VFe2 square pyramids.