Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent S(2), four equivalent S(1), and two equivalent O(1) atoms. Mo(1) is bonded in a distorted tetrahedral geometry to one S(2), two equivalent S(1), and one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Mo(1) atom. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one Mo(1) atom.
Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. There is one shorter (3.66 Å) and one longer (3.73 Å) Cs(1)-S(2) bond length. There are two shorter (3.58 Å) and two longer (3.76 Å) Cs(1)-S(1) bond lengths. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent S(2), four equivalent S(1), and two equivalent O(1) atoms. There is one shorter (3.60 Å) and two longer (3.97 Å) Cs(2)-S(2) bond lengths. There are two shorter (3.70 Å) and two longer (3.74 Å) Cs(2)-S(1) bond lengths. There is one shorter (3.21 Å) and one longer (3.39 Å) Cs(2)-O(1) bond length. Mo(1) is bonded in a distorted tetrahedral geometry to one S(2), two equivalent S(1), and one O(1) atom. The Mo(1)-S(2) bond length is 2.22 Å. Both Mo(1)-S(1) bond lengths are 2.22 Å. The Mo(1)-O(1) bond length is 1.77 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), three equivalent Cs(2), and one Mo(1) atom. O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(2) and one Mo(1) atom.