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Title: Materials Data on AsH4NF6 by Materials Project

Abstract

AsNH4F6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AsNH4F6 ribbon oriented in the (-1, 1, 1) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. N3- is bonded in a square co-planar geometry to four H1+ atoms. There is two shorter (1.05 Å) and two longer (1.07 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.61 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ 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.

Publication Date:
Other Number(s):
mp-1228862
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; AsH4NF6; As-F-H-N
OSTI Identifier:
1655937
DOI:
https://doi.org/10.17188/1655937

Citation Formats

The Materials Project. Materials Data on AsH4NF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655937.
The Materials Project. Materials Data on AsH4NF6 by Materials Project. United States. doi:https://doi.org/10.17188/1655937
The Materials Project. 2019. "Materials Data on AsH4NF6 by Materials Project". United States. doi:https://doi.org/10.17188/1655937. https://www.osti.gov/servlets/purl/1655937. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1655937,
title = {Materials Data on AsH4NF6 by Materials Project},
author = {The Materials Project},
abstractNote = {AsNH4F6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AsNH4F6 ribbon oriented in the (-1, 1, 1) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. N3- is bonded in a square co-planar geometry to four H1+ atoms. There is two shorter (1.05 Å) and two longer (1.07 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.61 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ 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.},
doi = {10.17188/1655937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}