CsInS2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(5), two equivalent S(3), and three equivalent S(4) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one S(1), one S(4), one S(5), two equivalent S(3), and three equivalent S(2) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing InS4 tetrahedra. In the second In site, In(2) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form corner-sharing InS4 tetrahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one In(1), and one In(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one In(1), and one In(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one In(1), and one In(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(2) atoms.
CsInS2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(5), two equivalent S(3), and three equivalent S(4) atoms. The Cs(1)-S(1) bond length is 3.60 Å. The Cs(1)-S(2) bond length is 3.55 Å. The Cs(1)-S(5) bond length is 3.59 Å. There is one shorter (3.59 Å) and one longer (3.60 Å) Cs(1)-S(3) bond length. There is one shorter (3.58 Å) and two longer (4.03 Å) Cs(1)-S(4) bond lengths. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one S(1), one S(4), one S(5), two equivalent S(3), and three equivalent S(2) atoms. The Cs(2)-S(1) bond length is 3.65 Å. The Cs(2)-S(4) bond length is 3.57 Å. The Cs(2)-S(5) bond length is 3.66 Å. There is one shorter (3.65 Å) and one longer (3.66 Å) Cs(2)-S(3) bond length. There are a spread of Cs(2)-S(2) bond distances ranging from 3.55-4.05 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing InS4 tetrahedra. The In(1)-S(1) bond length is 2.47 Å. The In(1)-S(2) bond length is 2.48 Å. The In(1)-S(3) bond length is 2.47 Å. The In(1)-S(4) bond length is 2.49 Å. In the second In site, In(2) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form corner-sharing InS4 tetrahedra. The In(2)-S(2) bond length is 2.48 Å. The In(2)-S(3) bond length is 2.47 Å. The In(2)-S(4) bond length is 2.49 Å. The In(2)-S(5) bond length is 2.47 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Cs(1), three equivalent Cs(2), one In(1), and one In(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one In(1), and one In(2) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one In(1), and one In(2) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent In(2) atoms.