LiV(O4I)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share edges with two equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one I(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1) and one I(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one I(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one I(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one I(2) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Li(1) and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Li(1) and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(1) and one I(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(8) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(5) atom.
LiV(O4I)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO6 octahedra that share edges with two equivalent V(1)O6 octahedra. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.21 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(6) bond length is 2.19 Å. The Li(1)-O(7) bond length is 2.17 Å. V(1) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share edges with two equivalent Li(1)O6 octahedra. The V(1)-O(1) bond length is 2.25 Å. The V(1)-O(4) bond length is 1.99 Å. The V(1)-O(5) bond length is 1.97 Å. The V(1)-O(6) bond length is 1.67 Å. The V(1)-O(7) bond length is 1.69 Å. The V(1)-O(8) bond length is 2.28 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one I(2) atom. The O(1)-I(2) bond length is 1.83 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1) and one I(2) atom. The O(2)-I(2) bond length is 1.82 Å. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one I(1) atom. The O(3)-I(1) bond length is 1.81 Å. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one I(1) atom. The O(4)-I(1) bond length is 1.90 Å. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one I(2) atom. The O(5)-I(2) bond length is 1.90 Å. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Li(1) and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Li(1) and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(1) and one I(1) atom. The O(8)-I(1) bond length is 1.84 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(3), one O(4), and one O(8) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(5) atom.