Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Li site, Li(2) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(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 4-6°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)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,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Fe site, Fe(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share  a cornercorner with one O(3)Li3V2Fe octahedra,  a cornercorner with one O(5)Li3V2Fe octahedra, corners with two equivalent O(4)Li3VFe2 octahedra, corners with two equivalent O(6)Li3VFe2 octahedra,  an edgeedge with one O(4)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(5)Li3V2Fe octahedra, and edges with four equivalent O(2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share  a cornercorner with one O(4)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra, corners with two equivalent O(3)Li3V2Fe octahedra, corners with two equivalent O(5)Li3V2Fe octahedra,  an edgeedge with one O(3)Li3V2Fe octahedra,  an edgeedge with one O(5)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with four equivalent O(1)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one V(1), one V(2), and one Fe(1) atom to form OLi3V2Fe octahedra that share  a cornercorner with one O(1)Li3V2Fe octahedra,  a cornercorner with one O(3)Li3V2Fe octahedra, corners with two equivalent O(2)Li3VFe2 octahedra, corners with two equivalent O(4)Li3VFe2 octahedra,  an edgeedge with one O(3)Li3V2Fe octahedra,  an edgeedge with one O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with three equivalent O(5)Li3V2Fe octahedra, and edges with three equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(4)Li3VFe2 octahedra, corners with two equivalent O(1)Li3V2Fe octahedra, corners with two equivalent O(3)Li3V2Fe octahedra,  an edgeedge with one O(1)Li3V2Fe octahedra,  an edgeedge with one O(4)Li3VFe2 octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with three equivalent O(5)Li3V2Fe octahedra, and edges with three equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share  a cornercorner with one O(1)Li3V2Fe octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra, corners with two equivalent O(5)Li3V2Fe octahedra, corners with two equivalent O(2)Li3VFe2 octahedra,  an edgeedge with one O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with three equivalent O(3)Li3V2Fe octahedra, edges with three equivalent O(4)Li3VFe2 octahedra, and edges with three equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(5)Li3V2Fe octahedra,  a cornercorner with one O(2)Li3VFe2 octahedra, corners with two equivalent O(1)Li3V2Fe octahedra, corners with two equivalent O(6)Li3VFe2 octahedra,  an edgeedge with one O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with three equivalent O(3)Li3V2Fe octahedra, edges with three equivalent O(5)Li3V2Fe octahedra, and edges with three equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(1)-O(1) bond length is 2.22 Å. The Li(1)-O(4) bond length is 2.17 Å. The Li(1)-O(5) bond length is 2.23 Å. The Li(1)-O(6) bond length is 2.11 Å. Both Li(1)-O(2) bond lengths are 2.17 Å. In the second Li site, Li(2) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(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 4-6°. The Li(2)-O(5) bond length is 2.18 Å. The Li(2)-O(6) bond length is 2.17 Å. There is one shorter (2.17 Å) and one longer (2.22 Å) Li(2)-O(3) bond length. Both Li(2)-O(4) bond lengths are 2.19 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The Li(3)-O(2) bond length is 2.17 Å. The Li(3)-O(3) bond length is 2.18 Å. The Li(3)-O(5) bond length is 2.20 Å. The Li(3)-O(6) bond length is 2.20 Å. There is one shorter (2.18 Å) and one longer (2.21 Å) Li(3)-O(1) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form VO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. The V(1)-O(2) bond length is 2.10 Å. The V(1)-O(3) bond length is 2.09 Å. The V(1)-O(4) bond length is 2.04 Å. The V(1)-O(5) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) V(1)-O(1) bond length. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both V(2)-O(3) bond lengths are 2.03 Å. Both V(2)-O(5) bond lengths are 2.04 Å. Both V(2)-O(6) bond lengths are 2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with three equivalent Li(2)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,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(6) bond length is 2.03 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Fe(1)-O(2) bond length. In the second Fe site, Fe(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. Both Fe(2)-O(4) bond lengths are 2.06 Å. Both Fe(2)-O(5) bond lengths are 2.06 Å. Both Fe(2)-O(6) bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), two equivalent V(1), and one Fe(1) atom to form OLi3V2Fe octahedra that share  a cornercorner with one O(3)Li3V2Fe octahedra,  a cornercorner with one O(5)Li3V2Fe octahedra, corners with two equivalent O(4)Li3VFe2 octahedra, corners with two equivalent O(6)Li3VFe2 octahedra,  an edgeedge with one O(4)Li3VFe2 octahedra,  an edgeedge with one O(6)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(5)Li3V2Fe octahedra, and edges with four equivalent O(2)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(3), two equivalent Li(1), one V(1), and two equivalent Fe(1) atoms to form OLi3VFe2 octahedra that share  a cornercorner with one O(4)Li3VFe2 octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra, corners with two equivalent O(3)Li3V2Fe octahedra, corners with two equivalent O(5)Li3V2Fe octahedra,  an edgeedge with one O(3)Li3V2Fe octahedra,  an edgeedge with one O(5)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with two equivalent O(6)Li3VFe2 octahedra, and edges with four equivalent O(1)Li3V2Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(2), one V(1), one V(2), and one Fe(1) atom to form OLi3V2Fe octahedra that share  a cornercorner with one O(1)Li3V2Fe octahedra,  a cornercorner with one O(3)Li3V2Fe octahedra, corners with two equivalent O(2)Li3VFe2 octahedra, corners with two equivalent O(4)Li3VFe2 octahedra,  an edgeedge with one O(3)Li3V2Fe octahedra,  an edgeedge with one O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with two equivalent O(4)Li3VFe2 octahedra, edges with three equivalent O(5)Li3V2Fe octahedra, and edges with three equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one V(1), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(2)Li3VFe2 octahedra,  a cornercorner with one O(4)Li3VFe2 octahedra, corners with two equivalent O(1)Li3V2Fe octahedra, corners with two equivalent O(3)Li3V2Fe octahedra,  an edgeedge with one O(1)Li3V2Fe octahedra,  an edgeedge with one O(4)Li3VFe2 octahedra, edges with two equivalent O(3)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with three equivalent O(5)Li3V2Fe octahedra, and edges with three equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Fe(2) atom to form OLi3V2Fe octahedra that share  a cornercorner with one O(1)Li3V2Fe octahedra,  a cornercorner with one O(6)Li3VFe2 octahedra, corners with two equivalent O(5)Li3V2Fe octahedra, corners with two equivalent O(2)Li3VFe2 octahedra,  an edgeedge with one O(2)Li3VFe2 octahedra, edges with two equivalent O(1)Li3V2Fe octahedra, edges with three equivalent O(3)Li3V2Fe octahedra, edges with three equivalent O(4)Li3VFe2 octahedra, and edges with three equivalent O(6)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one V(2), one Fe(1), and one Fe(2) atom to form OLi3VFe2 octahedra that share  a cornercorner with one O(5)Li3V2Fe octahedra,  a cornercorner with one O(2)Li3VFe2 octahedra, corners with two equivalent O(1)Li3V2Fe octahedra, corners with two equivalent O(6)Li3VFe2 octahedra,  an edgeedge with one O(1)Li3V2Fe octahedra, edges with two equivalent O(2)Li3VFe2 octahedra, edges with three equivalent O(3)Li3V2Fe octahedra, edges with three equivalent O(5)Li3V2Fe octahedra, and edges with three equivalent O(4)Li3VFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.