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Title: Materials Data on H4NOF by Materials Project

Abstract

NH3OHF crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen NH3OHF clusters. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.44 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. F1- is bonded in a distorted single-bond geometry to one H1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-706053
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; H4NOF; F-H-N-O
OSTI Identifier:
1286115
DOI:
https://doi.org/10.17188/1286115

Citation Formats

The Materials Project. Materials Data on H4NOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286115.
The Materials Project. Materials Data on H4NOF by Materials Project. United States. doi:https://doi.org/10.17188/1286115
The Materials Project. 2020. "Materials Data on H4NOF by Materials Project". United States. doi:https://doi.org/10.17188/1286115. https://www.osti.gov/servlets/purl/1286115. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1286115,
title = {Materials Data on H4NOF by Materials Project},
author = {The Materials Project},
abstractNote = {NH3OHF crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen NH3OHF clusters. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.44 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. F1- is bonded in a distorted single-bond geometry to one H1+ atom.},
doi = {10.17188/1286115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}