LiV3O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted LiO3F3 octahedra that share corners with four equivalent V(3)O3F3 octahedra, corners with four equivalent V(1)O4F2 octahedra, and edges with two equivalent V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form distorted VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O5F octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-62°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form VO5F octahedra that share corners with four equivalent V(3)O3F3 octahedra, corners with four equivalent V(1)O4F2 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. In the third V site, V(3) is bonded to one O(2), two equivalent O(5), one F(2), and two equivalent F(3) atoms to form VO3F3 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O5F octahedra, and edges with two equivalent V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are five 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 Li(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(3) atoms.
LiV3O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted LiO3F3 octahedra that share corners with four equivalent V(3)O3F3 octahedra, corners with four equivalent V(1)O4F2 octahedra, and edges with two equivalent V(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 48-62°. The Li(1)-O(2) bond length is 2.19 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(4) bond length is 2.24 Å. The Li(1)-F(1) bond length is 2.01 Å. The Li(1)-F(2) bond length is 2.07 Å. The Li(1)-F(3) bond length is 2.05 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form distorted VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O5F octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-62°. The V(1)-O(3) bond length is 1.95 Å. The V(1)-O(4) bond length is 1.75 Å. There is one shorter (1.90 Å) and one longer (2.08 Å) V(1)-O(1) bond length. There is one shorter (2.00 Å) and one longer (2.10 Å) V(1)-F(1) bond length. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form VO5F octahedra that share corners with four equivalent V(3)O3F3 octahedra, corners with four equivalent V(1)O4F2 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. The V(2)-O(1) bond length is 2.00 Å. The V(2)-O(2) bond length is 2.00 Å. The V(2)-O(3) bond length is 1.73 Å. The V(2)-O(4) bond length is 1.98 Å. The V(2)-O(5) bond length is 2.02 Å. The V(2)-F(2) bond length is 2.14 Å. In the third V site, V(3) is bonded to one O(2), two equivalent O(5), one F(2), and two equivalent F(3) atoms to form VO3F3 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O5F octahedra, and edges with two equivalent V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. The V(3)-O(2) bond length is 1.74 Å. There is one shorter (1.90 Å) and one longer (2.02 Å) V(3)-O(5) bond length. The V(3)-F(2) bond length is 2.00 Å. There is one shorter (1.98 Å) and one longer (2.11 Å) V(3)-F(3) bond length. There are five 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 Li(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(3) atoms.