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Title: Materials Data on AsH4CNF8 by Materials Project

Abstract

CNH4F2AsF6 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CNH4F2 clusters. In each AsF6 cluster, As3+ 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 As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In each CNH4F2 cluster, C4+ is bonded in a tetrahedral geometry to one N3-, one H1+, and two F1- atoms. The C–N bond length is 1.49 Å. The C–H bond length is 1.10 Å. There is one shorter (1.35 Å) and one longer (1.36more » Å) C–F bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. All N–H bond lengths are 1.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1194818
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; AsH4CNF8; As-C-F-H-N
OSTI Identifier:
1707194
DOI:
https://doi.org/10.17188/1707194

Citation Formats

The Materials Project. Materials Data on AsH4CNF8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707194.
The Materials Project. Materials Data on AsH4CNF8 by Materials Project. United States. doi:https://doi.org/10.17188/1707194
The Materials Project. 2019. "Materials Data on AsH4CNF8 by Materials Project". United States. doi:https://doi.org/10.17188/1707194. https://www.osti.gov/servlets/purl/1707194. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707194,
title = {Materials Data on AsH4CNF8 by Materials Project},
author = {The Materials Project},
abstractNote = {CNH4F2AsF6 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CNH4F2 clusters. In each AsF6 cluster, As3+ 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 As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In each CNH4F2 cluster, C4+ is bonded in a tetrahedral geometry to one N3-, one H1+, and two F1- atoms. The C–N bond length is 1.49 Å. The C–H bond length is 1.10 Å. There is one shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. All N–H bond lengths are 1.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1707194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}