LiBa(BS2)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one S(1), one S(6), and two equivalent S(5) atoms to form corner-sharing LiS4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(5), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one S(3), one S(4), and one S(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(4) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), and one B(3) atom. In the second S site, S(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(3) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. In the sixth S site, S(6) is bonded to one Li(1), two equivalent Ba(1), and one B(2) atom to form distorted corner-sharing SBa2LiB trigonal pyramids.
LiBa(BS2)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one S(1), one S(6), and two equivalent S(5) atoms to form corner-sharing LiS4 tetrahedra. The Li(1)-S(1) bond length is 2.48 Å. The Li(1)-S(6) bond length is 2.54 Å. There is one shorter (2.53 Å) and one longer (2.65 Å) Li(1)-S(5) bond length. Ba(1) is bonded in a 9-coordinate geometry to one S(2), one S(3), one S(5), two equivalent S(1), two equivalent S(4), and two equivalent S(6) atoms. The Ba(1)-S(2) bond length is 3.55 Å. The Ba(1)-S(3) bond length is 3.46 Å. The Ba(1)-S(5) bond length is 3.23 Å. There is one shorter (3.27 Å) and one longer (3.33 Å) Ba(1)-S(1) bond length. There is one shorter (3.41 Å) and one longer (3.58 Å) Ba(1)-S(4) bond length. There is one shorter (3.22 Å) and one longer (3.24 Å) Ba(1)-S(6) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one S(3), one S(4), and one S(5) atom. The B(1)-S(3) bond length is 1.82 Å. The B(1)-S(4) bond length is 1.83 Å. The B(1)-S(5) bond length is 1.78 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one S(2), one S(3), and one S(6) atom. The B(2)-S(2) bond length is 1.83 Å. The B(2)-S(3) bond length is 1.83 Å. The B(2)-S(6) bond length is 1.79 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(4) atom. The B(3)-S(1) bond length is 1.78 Å. The B(3)-S(2) bond length is 1.82 Å. The B(3)-S(4) bond length is 1.83 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ba(1), and one B(3) atom. In the second S site, S(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(2), and one B(3) atom. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one B(2) atom. In the fourth S site, S(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one B(3) atom. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. In the sixth S site, S(6) is bonded to one Li(1), two equivalent Ba(1), and one B(2) atom to form distorted corner-sharing SBa2LiB trigonal pyramids.