Li6SbS2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to three equivalent Sb(1) and one S(1) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Sb(1) and two equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. Sb(1) is bonded in a 8-coordinate geometry to two equivalent Li(2) and six equivalent Li(1) atoms. S(1) is bonded to one Li(1), two equivalent Li(2), and three equivalent Li(3) atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°.
Li6SbS2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to three equivalent Sb(1) and one S(1) atom. There are a spread of Li(1)-Sb(1) bond distances ranging from 2.97-3.19 Å. The Li(1)-S(1) bond length is 2.39 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Sb(1) and two equivalent S(1) atoms. The Li(2)-Sb(1) bond length is 2.88 Å. There is one shorter (2.34 Å) and one longer (2.35 Å) Li(2)-S(1) bond length. In the third Li site, Li(3) is bonded in a trigonal planar geometry to three equivalent S(1) atoms. There are a spread of Li(3)-S(1) bond distances ranging from 2.32-2.40 Å. Sb(1) is bonded in a 8-coordinate geometry to two equivalent Li(2) and six equivalent Li(1) atoms. S(1) is bonded to one Li(1), two equivalent Li(2), and three equivalent Li(3) atoms to form a mixture of edge and corner-sharing SLi6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°.