Li2VFeO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. V(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to four equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent V(1)O5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi2VFe tetrahedra. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom.
Li2VFeO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 2.04 Å. V(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent Fe(1)O4 tetrahedra. The V(1)-O(2) bond length is 1.67 Å. All V(1)-O(1) bond lengths are 1.89 Å. Fe(1) is bonded to four equivalent O(1) atoms to form FeO4 tetrahedra that share corners with four equivalent V(1)O5 trigonal bipyramids. All Fe(1)-O(1) bond lengths are 1.89 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one V(1), and one Fe(1) atom to form a mixture of corner and edge-sharing OLi2VFe tetrahedra. In the second O site, O(2) is bonded in a single-bond geometry to one V(1) atom.