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

Title: Materials Data on Cu2H3NO6 by Materials Project

Abstract

Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two water molecules and one Cu2NHO5 sheet oriented in the (0, 0, 1) direction. In the Cu2NHO5 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.86 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.50 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.06 Å. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry tomore » three Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696795
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; Cu2H3NO6; Cu-H-N-O
OSTI Identifier:
1285046
DOI:
10.17188/1285046

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2H3NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285046.
Persson, Kristin, & Project, Materials. Materials Data on Cu2H3NO6 by Materials Project. United States. doi:10.17188/1285046.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2H3NO6 by Materials Project". United States. doi:10.17188/1285046. https://www.osti.gov/servlets/purl/1285046. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285046,
title = {Materials Data on Cu2H3NO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two water molecules and one Cu2NHO5 sheet oriented in the (0, 0, 1) direction. In the Cu2NHO5 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.86 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.50 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.06 Å. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. H1+ is bonded in a single-bond geometry to one N5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},
doi = {10.17188/1285046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: