V2FeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-60°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom.
V2FeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-60°. The V(1)-O(2) bond length is 1.71 Å. The V(1)-O(4) bond length is 1.67 Å. The V(1)-O(5) bond length is 1.78 Å. The V(1)-O(6) bond length is 1.78 Å. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. The V(2)-O(1) bond length is 1.71 Å. The V(2)-O(3) bond length is 1.68 Å. The V(2)-O(5) bond length is 1.76 Å. The V(2)-O(6) bond length is 1.76 Å. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 1.96 Å. There is one shorter (2.06 Å) and one longer (2.16 Å) Fe(1)-O(1) bond length. There is one shorter (2.10 Å) and one longer (2.11 Å) Fe(1)-O(2) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom.