Li9Sb3S crystallizes in the monoclinic P2_1/c space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Sb(2), two 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(3), two equivalent Sb(1), and two equivalent Sb(2) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one Sb(3), two equivalent Sb(2), and one S(1) atom. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), and one S(1) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), and one S(1) atom. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one Sb(2), one Sb(3), and one S(1) atom. In the seventh Li site, Li(7) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), and one S(1) atom. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(3), and one S(1) atom. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one Sb(2), one Sb(3), and one S(1) atom. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Li(4), one Li(5), one Li(7), one Li(8), two equivalent Li(1), and two equivalent Li(2) atoms. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), one Li(9), two equivalent Li(2), and two equivalent Li(3) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Li(9) atom. S(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Li(9) atom.
Li9Sb3S crystallizes in the monoclinic P2_1/c space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Sb(2), two equivalent Sb(1), and one S(1) atom. The Li(1)-Sb(2) bond length is 2.78 Å. There is one shorter (2.91 Å) and one longer (3.02 Å) Li(1)-Sb(1) bond length. The Li(1)-S(1) bond length is 2.49 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Sb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms. The Li(2)-Sb(3) bond length is 2.78 Å. There is one shorter (2.88 Å) and one longer (3.15 Å) Li(2)-Sb(1) bond length. There is one shorter (2.88 Å) and one longer (3.29 Å) Li(2)-Sb(2) bond length. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one Sb(3), two equivalent Sb(2), and one S(1) atom. The Li(3)-Sb(3) bond length is 3.04 Å. There is one shorter (2.83 Å) and one longer (2.93 Å) Li(3)-Sb(2) bond length. The Li(3)-S(1) bond length is 2.70 Å. In the fourth Li site, Li(4) is bonded in a 1-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), and one S(1) atom. The Li(4)-Sb(1) bond length is 2.98 Å. The Li(4)-Sb(2) bond length is 3.14 Å. The Li(4)-Sb(3) bond length is 2.94 Å. The Li(4)-S(1) bond length is 2.48 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), and one S(1) atom. The Li(5)-Sb(1) bond length is 2.81 Å. The Li(5)-Sb(2) bond length is 2.93 Å. The Li(5)-Sb(3) bond length is 2.88 Å. The Li(5)-S(1) bond length is 2.48 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one Sb(2), one Sb(3), and one S(1) atom. The Li(6)-Sb(2) bond length is 3.01 Å. The Li(6)-Sb(3) bond length is 2.77 Å. The Li(6)-S(1) bond length is 2.45 Å. In the seventh Li site, Li(7) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(2), one Sb(3), and one S(1) atom. The Li(7)-Sb(1) bond length is 2.73 Å. The Li(7)-Sb(2) bond length is 3.03 Å. The Li(7)-Sb(3) bond length is 2.76 Å. The Li(7)-S(1) bond length is 2.52 Å. In the eighth Li site, Li(8) is bonded in a 3-coordinate geometry to one Sb(1), one Sb(3), and one S(1) atom. The Li(8)-Sb(1) bond length is 2.85 Å. The Li(8)-Sb(3) bond length is 2.72 Å. The Li(8)-S(1) bond length is 2.36 Å. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one Sb(2), one Sb(3), and one S(1) atom. The Li(9)-Sb(2) bond length is 2.80 Å. The Li(9)-Sb(3) bond length is 2.73 Å. The Li(9)-S(1) bond length is 2.40 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Li(4), one Li(5), one Li(7), one Li(8), two equivalent Li(1), and two equivalent Li(2) atoms. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), one Li(9), two equivalent Li(2), and two equivalent Li(3) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Li(9) atom. S(1) is bonded in a 8-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Li(9) atom.