Materials Data on Au3N3(Cl6O)2 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752740· OSTI ID:1752740

AuCl4Au2N(OCl4)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four Au2N(OCl4)2 clusters, and four AuCl4 clusters. In each Au2N(OCl4)2 cluster, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.43 Å. N+2.33+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.08 Å. O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one N+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In each AuCl4 cluster, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Au–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ 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: 1752740
• Report Number(s): mp-1202926
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Cl-N-O
Au3N3(Cl6O)2
crystal structure