K3TaS4 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 two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Ta(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Ta(1) atom. In the second S site, S(2) is bonded to one K(2), four equivalent K(1), and one Ta(1) atom to form edge-sharing SK5Ta octahedra. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent K(2), four equivalent K(1), and one Ta(1) atom.
K3TaS4 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 two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. There is one shorter (3.22 Å) and one longer (3.24 Å) K(1)-S(2) bond length. There is one shorter (3.44 Å) and one longer (3.64 Å) K(1)-S(3) bond length. There are a spread of K(1)-S(1) bond distances ranging from 3.24-3.38 Å. In the second K site, K(2) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. The K(2)-S(2) bond length is 3.13 Å. There is one shorter (3.32 Å) and one longer (3.44 Å) K(2)-S(3) bond length. There are two shorter (3.38 Å) and two longer (3.72 Å) K(2)-S(1) bond lengths. Ta(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Ta(1)-S(2) bond length is 2.28 Å. The Ta(1)-S(3) bond length is 2.28 Å. Both Ta(1)-S(1) bond lengths are 2.27 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to two equivalent K(2), three equivalent K(1), and one Ta(1) atom. In the second S site, S(2) is bonded to one K(2), four equivalent K(1), and one Ta(1) atom to form edge-sharing SK5Ta octahedra. In the third S site, S(3) is bonded in a 7-coordinate geometry to two equivalent K(2), four equivalent K(1), and one Ta(1) atom.