skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zr2H12(N2O7)5 by Materials Project

Abstract

Zr2H12(N3O11)3NO2 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Zr2H12(N3O11)3 sheets oriented in the (0, 0, 1) direction. In each Zr2H12(N3O11)3 sheet, Zr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are six inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one N5+ and two equivalent H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559369
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; Zr2H12(N2O7)5; H-N-O-Zr
OSTI Identifier:
1270826
DOI:
10.17188/1270826

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2H12(N2O7)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270826.
Persson, Kristin, & Project, Materials. Materials Data on Zr2H12(N2O7)5 by Materials Project. United States. doi:10.17188/1270826.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2H12(N2O7)5 by Materials Project". United States. doi:10.17188/1270826. https://www.osti.gov/servlets/purl/1270826. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270826,
title = {Materials Data on Zr2H12(N2O7)5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2H12(N3O11)3NO2 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Zr2H12(N3O11)3 sheets oriented in the (0, 0, 1) direction. In each Zr2H12(N3O11)3 sheet, Zr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one N5+ and two equivalent H1+ atoms.},
doi = {10.17188/1270826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: