KBaPS4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), and four equivalent S(1) atoms. P(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 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom.
KBaPS4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 7-coordinate geometry to one S(2), two equivalent S(3), and four equivalent S(1) atoms. The K(1)-S(2) bond length is 3.55 Å. Both K(1)-S(3) bond lengths are 3.45 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) K(1)-S(1) bond lengths. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(3), three equivalent S(2), and four equivalent S(1) atoms. There is one shorter (3.17 Å) and one longer (3.47 Å) Ba(1)-S(3) bond length. There is one shorter (3.28 Å) and two longer (3.50 Å) Ba(1)-S(2) bond lengths. There are two shorter (3.22 Å) and two longer (3.33 Å) Ba(1)-S(1) bond lengths. P(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. The P(1)-S(2) bond length is 2.05 Å. The P(1)-S(3) bond length is 2.04 Å. Both P(1)-S(1) bond lengths are 2.04 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 1-coordinate geometry to one K(1), three equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(1), and one P(1) atom.