LiZnSO4F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Zn(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Zn(1) atoms to form distorted corner-sharing FLi2Zn2 trigonal pyramids.
LiZnSO4F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Both Li(1)-O(1) bond lengths are 2.10 Å. Both Li(1)-O(2) bond lengths are 2.24 Å. Both Li(1)-F(1) bond lengths are 2.04 Å. Zn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. The Zn(1)-O(2) bond length is 2.50 Å. The Zn(1)-O(3) bond length is 2.00 Å. Both Zn(1)-O(1) bond lengths are 2.04 Å. There is one shorter (2.03 Å) and one longer (2.18 Å) Zn(1)-F(1) bond length. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(3) bond length is 1.47 Å. Both S(1)-O(1) bond lengths are 1.50 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Zn(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Zn(1) atoms to form distorted corner-sharing FLi2Zn2 trigonal pyramids.