LiV3O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), 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(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. In the third V site, V(3) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent F(3) atoms to form distorted VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) 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), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) 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(1), 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(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-62°. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(4) bond length is 2.21 Å. The Li(1)-F(1) bond length is 2.15 Å. The Li(1)-F(2) bond length is 2.10 Å. The Li(1)-F(3) bond length is 2.00 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. There is one shorter (1.77 Å) and one longer (1.96 Å) V(1)-O(1) bond length. There is one shorter (1.91 Å) and one longer (2.00 Å) V(1)-O(2) bond length. The V(1)-F(1) bond length is 2.05 Å. The V(1)-F(2) bond length is 2.06 Å. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with four equivalent V(1)O4F2 octahedra, corners with four equivalent V(3)O4F2 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. The V(2)-O(2) bond length is 1.93 Å. The V(2)-O(3) bond length is 1.99 Å. The V(2)-O(4) bond length is 1.74 Å. The V(2)-O(5) bond length is 2.00 Å. The V(2)-F(1) bond length is 2.14 Å. The V(2)-F(2) bond length is 2.03 Å. In the third V site, V(3) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent F(3) atoms to form distorted VO4F2 octahedra that share corners with four equivalent Li(1)O3F3 octahedra, corners with four equivalent V(2)O4F2 octahedra, and edges with two equivalent V(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 29-62°. The V(3)-O(3) bond length is 1.75 Å. The V(3)-O(4) bond length is 1.96 Å. There is one shorter (1.90 Å) and one longer (2.07 Å) V(3)-O(5) bond length. There is one shorter (2.01 Å) and one longer (2.09 Å) V(3)-F(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) 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), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) 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.