U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AsSeS3N5F6 by Materials Project
Abstract
N5SeS3AsF6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N5SeS3 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 1.76–1.79 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 N5SeS3 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.71 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556154
- 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; AsSeS3N5F6; As-F-N-S-Se
- OSTI Identifier:
- 1269197
- DOI:
- https://doi.org/10.17188/1269197
Citation Formats
The Materials Project. Materials Data on AsSeS3N5F6 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1269197.
The Materials Project. Materials Data on AsSeS3N5F6 by Materials Project. United States. doi:https://doi.org/10.17188/1269197
The Materials Project. 2017.
"Materials Data on AsSeS3N5F6 by Materials Project". United States. doi:https://doi.org/10.17188/1269197. https://www.osti.gov/servlets/purl/1269197. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1269197,
title = {Materials Data on AsSeS3N5F6 by Materials Project},
author = {The Materials Project},
abstractNote = {N5SeS3AsF6 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four AsF6 clusters and four N5SeS3 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 1.76–1.79 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 N5SeS3 cluster, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.71 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.87 Å. The N–S bond length is 1.56 Å. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.59 Å. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.87 Å. The N–S bond length is 1.56 Å. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.71 Å) N–S bond length. Se2- is bonded in a 3-coordinate geometry to three N+1.80+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N+1.80+ atoms.},
doi = {10.17188/1269197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}