V3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(4)O4F2 octahedra, corners with six equivalent V(2)O6 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second V site, V(2) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with six equivalent V(1)O4F2 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third V site, V(3) is bonded to two equivalent O(3) and four O(4,4) atoms to form VO6 octahedra that share corners with four equivalent V(4)O4F2 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth V site, V(4) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. F(1) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(1) atoms.
V3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent V(4)O4F2 octahedra, corners with six equivalent V(2)O6 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both V(1)-O(1) bond lengths are 1.90 Å. Both V(1)-O(2) bond lengths are 1.88 Å. Both V(1)-F(1) bond lengths are 2.11 Å. In the second V site, V(2) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with six equivalent V(1)O4F2 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. The V(2)-O(1) bond length is 2.05 Å. The V(2)-O(4) bond length is 1.93 Å. All V(2)-O(2) bond lengths are 2.01 Å. In the third V site, V(3) is bonded to two equivalent O(3) and four O(4,4) atoms to form VO6 octahedra that share corners with four equivalent V(4)O4F2 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both V(3)-O(3) bond lengths are 1.95 Å. All V(3)-O(4,4) bond lengths are 1.98 Å. In the fourth V site, V(4) is bonded to four equivalent O(3) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. All V(4)-O(3) bond lengths are 1.96 Å. Both V(4)-F(1) bond lengths are 2.08 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. The O(4)-V(2) bond length is 1.93 Å. Both O(4)-V(3) bond lengths are 1.98 Å. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent V(3) atoms. The O(4)-V(2) bond length is 1.93 Å. F(1) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(1) atoms.