LiFeCSO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 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), one O(6), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom.
LiFeCSO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.00 Å. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.07 Å. The Fe(1)-O(6) bond length is 2.08 Å. The Fe(1)-O(7) bond length is 2.03 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 1.24 Å. The C(1)-O(2) bond length is 1.33 Å. The C(1)-O(3) bond length is 1.34 Å. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-46°. The S(1)-O(4) bond length is 1.48 Å. The S(1)-O(5) bond length is 1.48 Å. The S(1)-O(6) bond length is 1.49 Å. The S(1)-O(7) bond length is 1.50 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom.