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Title: Materials Data on BeH8(NF2)2 by Materials Project

Abstract

(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are three 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 single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry tomore » one Be2+ atom.« less

Publication Date:
Other Number(s):
mp-604245
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; BeH8(NF2)2; Be-F-H-N
OSTI Identifier:
1272987
DOI:
10.17188/1272987

Citation Formats

The Materials Project. Materials Data on BeH8(NF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272987.
The Materials Project. Materials Data on BeH8(NF2)2 by Materials Project. United States. doi:10.17188/1272987.
The Materials Project. 2020. "Materials Data on BeH8(NF2)2 by Materials Project". United States. doi:10.17188/1272987. https://www.osti.gov/servlets/purl/1272987. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272987,
title = {Materials Data on BeH8(NF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are three 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 single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.},
doi = {10.17188/1272987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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