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Title: Materials Data on ZrC3(NO4)3 by Materials Project

Abstract

ZrC2NO7CO2NO2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four nitrous acid molecules, four nitroxyl molecules, and two ZrC2NO7 clusters. In each ZrC2NO7 cluster, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.41 Å. N+2.67+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+more » atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.55 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1199784
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; ZrC3(NO4)3; C-N-O-Zr
OSTI Identifier:
1654923
DOI:
https://doi.org/10.17188/1654923

Citation Formats

The Materials Project. Materials Data on ZrC3(NO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654923.
The Materials Project. Materials Data on ZrC3(NO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1654923
The Materials Project. 2020. "Materials Data on ZrC3(NO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1654923. https://www.osti.gov/servlets/purl/1654923. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654923,
title = {Materials Data on ZrC3(NO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrC2NO7CO2NO2NO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four nitrous acid molecules, four nitroxyl molecules, and two ZrC2NO7 clusters. In each ZrC2NO7 cluster, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.41 Å. N+2.67+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.55 Å.},
doi = {10.17188/1654923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}