Materials Data on AsCS2N2OF5 by Materials Project

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

DOI:https://doi.org/10.17188/1268210· OSTI ID:1268210

CAsN2S2OF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CAsN2S2OF5 clusters. C4+ is bonded in a distorted single-bond geometry to one N1+ and one O2- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.29 Å. As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 1.94 Å. There are a spread of As–F bond distances ranging from 1.75–1.78 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N1+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one As5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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: 1268210
• Report Number(s): mp-554876
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-F-N-O-S
AsCS2N2OF5
crystal structure