U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AsS6N5F6 by Materials Project
Abstract
N5S6AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen AsF6 clusters and sixteen N5S6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six 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. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N5S6 cluster, there are five inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. In the second N+2.60+ site, N+2.60+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-558583
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; AsS6N5F6; As-F-N-S
- OSTI Identifier:
- 1270406
- DOI:
- https://doi.org/10.17188/1270406
Citation Formats
The Materials Project. Materials Data on AsS6N5F6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270406.
The Materials Project. Materials Data on AsS6N5F6 by Materials Project. United States. doi:https://doi.org/10.17188/1270406
The Materials Project. 2020.
"Materials Data on AsS6N5F6 by Materials Project". United States. doi:https://doi.org/10.17188/1270406. https://www.osti.gov/servlets/purl/1270406. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270406,
title = {Materials Data on AsS6N5F6 by Materials Project},
author = {The Materials Project},
abstractNote = {N5S6AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen AsF6 clusters and sixteen N5S6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six 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. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N5S6 cluster, there are five inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) N–S bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.60+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.60+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.60+ atom.},
doi = {10.17188/1270406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}