Li3BS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing LiS4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), three equivalent Li(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing SLi4B trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing SLi4B trigonal bipyramids.
Li3BS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing LiS4 tetrahedra. The Li(1)-S(2) bond length is 2.46 Å. There are a spread of Li(1)-S(1) bond distances ranging from 2.44-2.49 Å. In the second Li site, Li(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form corner-sharing LiS4 tetrahedra. Both Li(2)-S(1) bond lengths are 2.46 Å. There is one shorter (2.47 Å) and one longer (2.48 Å) Li(2)-S(2) bond length. B(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. The B(1)-S(2) bond length is 1.83 Å. Both B(1)-S(1) bond lengths are 1.83 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), three equivalent Li(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing SLi4B trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing SLi4B trigonal bipyramids.