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Title: Materials Data on AsS2N2OF9 by Materials Project

Abstract

AsF3AsSF8NS2F3NSOFNF2NOF crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 36336-11-5 molecule, one difluoroamine molecule, one trifluoroarsine molecule, one AsSF8 cluster, one NS2F3 cluster, and one NSOF cluster. In the AsSF8 cluster, As5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.76–2.39 Å. S2- is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.58–1.99 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one S2- 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 S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1-more » site, F1- is bonded in a 1-coordinate geometry to one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the NS2F3 cluster, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of S–F bond distances ranging from 1.55–2.17 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one N5+ and one F1- atom. The S–F bond length is 1.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the NSOF cluster, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a 3-coordinate geometry to one N5+, one O2-, and one F1- atom. The S–O bond length is 1.44 Å. The S–F bond length is 1.63 Å. O2- is bonded in a single-bond geometry to one S2- atom. F1- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695196
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AsS2N2OF9; As-F-N-O-S
OSTI Identifier:
1284795
DOI:
10.17188/1284795

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AsS2N2OF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284795.
Persson, Kristin, & Project, Materials. Materials Data on AsS2N2OF9 by Materials Project. United States. doi:10.17188/1284795.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AsS2N2OF9 by Materials Project". United States. doi:10.17188/1284795. https://www.osti.gov/servlets/purl/1284795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284795,
title = {Materials Data on AsS2N2OF9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AsF3AsSF8NS2F3NSOFNF2NOF crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one 36336-11-5 molecule, one difluoroamine molecule, one trifluoroarsine molecule, one AsSF8 cluster, one NS2F3 cluster, and one NSOF cluster. In the AsSF8 cluster, As5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of As–F bond distances ranging from 1.76–2.39 Å. S2- is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.58–1.99 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one S2- 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 S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the NS2F3 cluster, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of S–F bond distances ranging from 1.55–2.17 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one N5+ and one F1- atom. The S–F bond length is 1.86 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the NSOF cluster, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.44 Å. S2- is bonded in a 3-coordinate geometry to one N5+, one O2-, and one F1- atom. The S–O bond length is 1.44 Å. The S–F bond length is 1.63 Å. O2- is bonded in a single-bond geometry to one S2- atom. F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1284795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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