skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556154
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; AsSeS3N5F6; As-F-N-S-Se
OSTI Identifier:
1269197
DOI:
10.17188/1269197

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AsSeS3N5F6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269197.
Persson, Kristin, & Project, Materials. Materials Data on AsSeS3N5F6 by Materials Project. United States. doi:10.17188/1269197.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on AsSeS3N5F6 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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 = {2017},
month = {5}
}

Dataset:

Save / Share: