Li4Fe2C4SO16 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. S(1) is bonded to four equivalent O(2) atoms to form SO4 tetrahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(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 Li(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one C(1) atom.
Li4Fe2C4SO16 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. Both Li(1)-O(1) bond lengths are 2.35 Å. Both Li(1)-O(2) bond lengths are 2.16 Å. Both Li(1)-O(4) bond lengths are 2.32 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-81°. Both Li(2)-O(2) bond lengths are 2.15 Å. Both Li(2)-O(3) bond lengths are 2.25 Å. Both Li(2)-O(4) bond lengths are 2.48 Å. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(3) bond lengths are 2.04 Å. Both Fe(1)-O(4) bond lengths are 2.05 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.29 Å. The C(1)-O(4) bond length is 1.30 Å. S(1) is bonded to four equivalent O(2) atoms to form SO4 tetrahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Li(2)O6 octahedra. All S(1)-O(2) bond lengths are 1.50 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(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 Li(2), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one C(1) atom.