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Title: Materials Data on As2Se3(NF6)2 by Materials Project

Abstract

N2Se3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are three 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 distorted single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In each N2Se3 cluster, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) N–Se bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent N4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-541401
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; As2Se3(NF6)2; As-F-N-Se
OSTI Identifier:
1265092
DOI:
https://doi.org/10.17188/1265092

Citation Formats

The Materials Project. Materials Data on As2Se3(NF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265092.
The Materials Project. Materials Data on As2Se3(NF6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1265092
The Materials Project. 2020. "Materials Data on As2Se3(NF6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1265092. https://www.osti.gov/servlets/purl/1265092. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1265092,
title = {Materials Data on As2Se3(NF6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {N2Se3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are three 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 distorted single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In each N2Se3 cluster, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.72 Å) and one longer (1.77 Å) N–Se bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent N4+ atoms.},
doi = {10.17188/1265092},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}