Li3SbS3 crystallizes in the cubic P2_13 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) atoms. S(1) is bonded to one Li(1), one Li(2), one Li(3), and one Sb(1) atom to form distorted corner-sharing SLi3Sb trigonal pyramids.
Li3SbS3 crystallizes in the cubic P2_13 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. All Li(1)-S(1) bond lengths are 2.41 Å. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. All Li(2)-S(1) bond lengths are 2.53 Å. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. All Li(3)-S(1) bond lengths are 2.53 Å. Sb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent S(1) atoms. All Sb(1)-S(1) bond lengths are 2.47 Å. S(1) is bonded to one Li(1), one Li(2), one Li(3), and one Sb(1) atom to form distorted corner-sharing SLi3Sb trigonal pyramids.