LiVSO4F3 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent F(1) atoms. V(1) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms.
LiVSO4F3 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent F(1) atoms. The Li(1)-O(2) bond length is 2.26 Å. The Li(1)-O(3) bond length is 2.04 Å. There is one shorter (2.27 Å) and one longer (2.33 Å) Li(1)-F(1) bond length. V(1) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The V(1)-O(1) bond length is 1.91 Å. The V(1)-O(2) bond length is 2.02 Å. The V(1)-F(1) bond length is 1.86 Å. The V(1)-F(2) bond length is 1.78 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) V(1)-F(3) bond length. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The S(1)-O(1) bond length is 1.56 Å. The S(1)-O(2) bond length is 1.54 Å. The S(1)-O(3) bond length is 1.46 Å. The S(1)-O(4) bond length is 1.43 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms.