DOE OSTI2020
BaPd2S4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.49 Å. There are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd3+ site, Pd3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Pd–S bond distances ranging from 2.35–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and one S2- atom to form a mixture of distorted edge and corner-sharing SBa4S trigonal bipyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, three Pd3+, and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pd3+ atoms.