Materials Data on K3HPtS2(ClO3)2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286281· OSTI ID:1286281

K3PtHS2(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 2.80–3.04 Å. There are one shorter (3.38 Å) and one longer (3.40 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 2.76 Å. There are two shorter (3.18 Å) and two longer (3.20 Å) K–Cl bond lengths. Pt6+ is bonded in an L-shaped geometry to two equivalent Cl1- atoms. Both Pt–Cl bond lengths are 2.41 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.54 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 S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S2+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Pt6+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1286281
• Report Number(s): mp-706983
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-H-K-O-Pt-S
K3HPtS2(ClO3)2
crystal structure