BaPS3 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom.
BaPS3 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms. There are a spread of Ba(1)-S(1) bond distances ranging from 3.29-3.63 Å. There are a spread of Ba(1)-S(2) bond distances ranging from 3.31-3.39 Å. There are a spread of Ba(1)-S(3) bond distances ranging from 3.23-3.32 Å. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. The P(1)-P(1) bond length is 2.23 Å. The P(1)-S(1) bond length is 2.01 Å. The P(1)-S(2) bond length is 2.02 Å. The P(1)-S(3) bond length is 2.03 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to three equivalent Ba(1) and one P(1) atom.