Materials Data on KAu(Cl2O)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704871· OSTI ID:1704871

KAu(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.84 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.68 Å. Au is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.39 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent K and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent K atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one K and one Au atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to two equivalent K and one Au atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Au atom. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to one Au and one O 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: 1704871
• Report Number(s): mp-1212182
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Cl-K-O
KAu(Cl2O)2
crystal structure