K2MoS3O crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to three equivalent S(1), four equivalent S(2), and two equivalent O(1) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Mo(1) is bonded in a distorted tetrahedral geometry to one S(1), two equivalent S(2), and one O(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Mo(1) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Mo(1) atom.
K2MoS3O crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 7-coordinate geometry to three equivalent S(1), four equivalent S(2), and two equivalent O(1) atoms. There is one shorter (3.30 Å) and two longer (3.74 Å) K(1)-S(1) bond lengths. There are two shorter (3.31 Å) and two longer (3.34 Å) K(1)-S(2) bond lengths. There is one shorter (2.89 Å) and one longer (2.91 Å) K(1)-O(1) bond length. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. There is one shorter (3.19 Å) and one longer (3.41 Å) K(2)-S(1) bond length. There are two shorter (3.31 Å) and two longer (3.33 Å) K(2)-S(2) bond lengths. Mo(1) is bonded in a distorted tetrahedral geometry to one S(1), two equivalent S(2), and one O(1) atom. The Mo(1)-S(1) bond length is 2.20 Å. Both Mo(1)-S(2) bond lengths are 2.20 Å. The Mo(1)-O(1) bond length is 1.73 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one Mo(1) atom. O(1) is bonded in a 3-coordinate geometry to two equivalent K(1) and one Mo(1) atom.