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Title: Materials Data on Be(N3O7)2 by Materials Project

Abstract

Be(NO3)4(NO)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen nitroxyl molecules and eight Be(NO3)4 clusters. In each Be(NO3)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.68 Å) Be–O bond length. There are two inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in amore » bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom.« less

Publication Date:
Other Number(s):
mp-30141
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; Be(N3O7)2; Be-N-O
OSTI Identifier:
1204558
DOI:
https://doi.org/10.17188/1204558

Citation Formats

The Materials Project. Materials Data on Be(N3O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204558.
The Materials Project. Materials Data on Be(N3O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1204558
The Materials Project. 2020. "Materials Data on Be(N3O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1204558. https://www.osti.gov/servlets/purl/1204558. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1204558,
title = {Materials Data on Be(N3O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Be(NO3)4(NO)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen nitroxyl molecules and eight Be(NO3)4 clusters. In each Be(NO3)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.68 Å) Be–O bond length. There are two inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom.},
doi = {10.17188/1204558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}