Materials Data on AsC3OF6 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704247· OSTI ID:1704247

(C)2OC3CO(AsF6)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 2-oxabicyclo[1.1.0]butane molecules, two ethane molecules, two formaldehyde molecules, and four AsF6 clusters. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.80 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In two of the AsF6 clusters, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- 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: 1704247
• Report Number(s): mp-1182587
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-F-O
AsC3OF6
crystal structure