Materials Data on K3HPdS2(ClO3)2 by Materials Project

Abstract

K3PdHS2(O3Cl)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.81–2.99 Å. There are one shorter (3.36 Å) and one longer (3.37 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing KCl4O2 pentagonal pyramids. Both K–O bond lengths are 2.77 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) K–Cl bond lengths. Pd2+ is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. Both Pd–Cl bond lengths are 2.42 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S4+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Pd2+ atom.