Li3V3(FeO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), two equivalent V(2), and one Fe(1) atom to form OLiV3Fe square pyramids that share  a cornercorner with one O(1)LiV3Fe square pyramid, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(5)Li3VFe square pyramids,  an edgeedge with one O(3)Li3Fe2 square pyramid,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, and edges with three equivalent O(4)Li2V2Fe square pyramids. In the second O site, O(2) is bonded in a see-saw-like geometry to one V(1), two equivalent V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share  a cornercorner with one O(3)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, corners with two equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, and edges with three equivalent O(5)Li3VFe square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Fe(1) atom to form OLi2V2Fe square pyramids that share corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, edges with two equivalent O(5)Li3VFe square pyramids, and edges with three equivalent O(1)LiV3Fe square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one V(2), and one Fe(1) atom to form distorted OLi3VFe square pyramids that share  a cornercorner with one O(5)Li3VFe square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, and edges with three equivalent O(3)Li3Fe2 square pyramids.
Li3V3(FeO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-18°. The Li(1)-O(1) bond length is 2.30 Å. The Li(1)-O(4) bond length is 2.36 Å. Both Li(1)-O(3) bond lengths are 2.03 Å. There is one shorter (2.15 Å) and one longer (2.57 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. Both Li(2)-O(3) bond lengths are 2.12 Å. Both Li(2)-O(4) bond lengths are 2.40 Å. Both Li(2)-O(5) bond lengths are 2.01 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. Both V(1)-O(1) bond lengths are 2.13 Å. Both V(1)-O(2) bond lengths are 2.09 Å. Both V(1)-O(4) bond lengths are 1.99 Å. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(5) bond length is 1.79 Å. There is one shorter (1.97 Å) and one longer (2.14 Å) V(2)-O(1) bond length. There is one shorter (2.01 Å) and one longer (2.04 Å) V(2)-O(2) bond length. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Fe(1)-O(1) bond length is 2.21 Å. The Fe(1)-O(2) bond length is 2.12 Å. The Fe(1)-O(4) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 2.05 Å. There is one shorter (1.93 Å) and one longer (1.98 Å) Fe(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), two equivalent V(2), and one Fe(1) atom to form OLiV3Fe square pyramids that share  a cornercorner with one O(1)LiV3Fe square pyramid, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(5)Li3VFe square pyramids,  an edgeedge with one O(3)Li3Fe2 square pyramid,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, and edges with three equivalent O(4)Li2V2Fe square pyramids. In the second O site, O(2) is bonded in a see-saw-like geometry to one V(1), two equivalent V(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share  a cornercorner with one O(3)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, corners with two equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, and edges with three equivalent O(5)Li3VFe square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), one V(2), and one Fe(1) atom to form OLi2V2Fe square pyramids that share corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with two equivalent O(5)Li3VFe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, edges with two equivalent O(5)Li3VFe square pyramids, and edges with three equivalent O(1)LiV3Fe square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one V(2), and one Fe(1) atom to form distorted OLi3VFe square pyramids that share  a cornercorner with one O(5)Li3VFe square pyramid, corners with two equivalent O(4)Li2V2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(1)LiV3Fe square pyramids,  an edgeedge with one O(5)Li3VFe square pyramid,  an edgeedge with one O(1)LiV3Fe square pyramid, edges with two equivalent O(4)Li2V2Fe square pyramids, and edges with three equivalent O(3)Li3Fe2 square pyramids.