CsBaPS4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one S(3), three equivalent S(2), and six equivalent S(1) atoms. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(3), 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 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Ba(1), and one P(1) atom.
CsBaPS4 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one S(3), three equivalent S(2), and six equivalent S(1) atoms. The Cs(1)-S(3) bond length is 3.64 Å. There are two shorter (3.58 Å) and one longer (4.12 Å) Cs(1)-S(2) bond length. There are a spread of Cs(1)-S(1) bond distances ranging from 3.70-3.99 Å. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), three equivalent S(3), and four equivalent S(1) atoms. There is one shorter (3.19 Å) and one longer (3.59 Å) Ba(1)-S(2) bond length. There is one shorter (3.25 Å) and two longer (3.58 Å) Ba(1)-S(3) bond lengths. There are two shorter (3.31 Å) and two longer (3.39 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 2.06 Å. The P(1)-S(3) bond length is 2.06 Å. Both P(1)-S(1) bond lengths are 2.05 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent Ba(1), and one P(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Ba(1), and one P(1) atom.