LiCuSO4F crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. 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 four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one S(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 tetrahedra.
LiCuSO4F crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. The Li(1)-O(1) bond length is 2.36 Å. The Li(1)-O(2) bond length is 2.25 Å. There is one shorter (2.08 Å) and one longer (2.36 Å) Li(1)-O(4) bond length. There is one shorter (1.93 Å) and one longer (2.23 Å) Li(1)-F(1) bond length. Cu(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent F(1) atoms. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.96 Å. There is one shorter (1.92 Å) and one longer (2.42 Å) Cu(1)-F(1) 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 four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 49-56°. The S(1)-O(1) bond length is 1.50 Å. The S(1)-O(2) bond length is 1.50 Å. The S(1)-O(3) bond length is 1.50 Å. The S(1)-O(4) bond length is 1.46 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one S(1) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one S(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cu(1), and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Cu(1) atoms to form distorted edge-sharing FLi2Cu2 tetrahedra.