Materials Data on ReAsC5SNO5F7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1272497· OSTI ID:1272497

ReNSF(CO)5AsF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four AsF6 clusters, and four ReNSF clusters. In each AsF6 cluster, As3- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are six 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 the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In each ReNSF cluster, Re5+ is bonded in a single-bond geometry to one N3- atom. The Re–N bond length is 2.07 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Re5+ and one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3- and one F1- atom. The S–F bond length is 1.69 Å. F1- is bonded in a single-bond geometry to one S2- 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: 1272497
• Report Number(s): mp-565400
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-F-N-O-Re-S
ReAsC5SNO5F7
crystal structure