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Title: Materials Data on UH18N5F7 by Materials Project

Abstract

UN3H11F7NH4NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four UN3H11F7 clusters. In each UN3H11F7 cluster, U4+ is bonded in a 7-coordinate geometry to one N3- and seven F1- atoms. The U–N bond length is 2.69 Å. There are a spread of U–F bond distances ranging from 2.22–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one U4+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are eleven 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 single-bond geometry to one N3- atom. In the third H1+ site, H1+ ismore » 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one U4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one U4+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204210
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; UH18N5F7; F-H-N-U
OSTI Identifier:
1683167
DOI:
https://doi.org/10.17188/1683167

Citation Formats

The Materials Project. Materials Data on UH18N5F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683167.
The Materials Project. Materials Data on UH18N5F7 by Materials Project. United States. doi:https://doi.org/10.17188/1683167
The Materials Project. 2020. "Materials Data on UH18N5F7 by Materials Project". United States. doi:https://doi.org/10.17188/1683167. https://www.osti.gov/servlets/purl/1683167. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683167,
title = {Materials Data on UH18N5F7 by Materials Project},
author = {The Materials Project},
abstractNote = {UN3H11F7NH4NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four UN3H11F7 clusters. In each UN3H11F7 cluster, U4+ is bonded in a 7-coordinate geometry to one N3- and seven F1- atoms. The U–N bond length is 2.69 Å. There are a spread of U–F bond distances ranging from 2.22–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one U4+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are eleven 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 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one U4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one U4+ and one H1+ atom.},
doi = {10.17188/1683167},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}