K2MoS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Mo(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1), two equivalent K(2), and one Mo(1) atom to form distorted corner-sharing SK4Mo trigonal bipyramids. 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. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom.
K2MoS4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(3), and four equivalent S(2) atoms. There is one shorter (3.14 Å) and one longer (3.22 Å) K(1)-S(1) bond length. There is one shorter (3.38 Å) and two longer (3.53 Å) K(1)-S(3) bond lengths. There are two shorter (3.33 Å) and two longer (3.50 Å) K(1)-S(2) bond lengths. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms. Both K(2)-S(1) bond lengths are 3.50 Å. There is one shorter (3.42 Å) and one longer (3.68 Å) K(2)-S(3) bond length. There are two shorter (3.41 Å) and two longer (3.47 Å) K(2)-S(2) bond lengths. Mo(1) is bonded in a tetrahedral geometry to one S(1), one S(3), and two equivalent S(2) atoms. The Mo(1)-S(1) bond length is 2.19 Å. The Mo(1)-S(3) bond length is 2.20 Å. Both Mo(1)-S(2) bond lengths are 2.18 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent K(1), two equivalent K(2), and one Mo(1) atom to form distorted corner-sharing SK4Mo trigonal bipyramids. 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. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Mo(1) atom.