Li2NiCSO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one S(1) atom.
Li2NiCSO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 2.07 Å. The Li(1)-O(3) bond length is 2.13 Å. The Li(1)-O(4) bond length is 2.54 Å. The Li(1)-O(6) bond length is 2.20 Å. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. The Ni(1)-O(2) bond length is 2.11 Å. The Ni(1)-O(3) bond length is 2.09 Å. The Ni(1)-O(4) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.05 Å. Both Ni(1)-O(6) bond lengths are 2.05 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.32 Å. S(1) is bonded to one O(4), one O(5), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. The S(1)-O(4) bond length is 1.49 Å. The S(1)-O(5) bond length is 1.49 Å. Both S(1)-O(6) bond lengths are 1.48 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one S(1) atom.