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Title: Materials Data on Cu2H3NO6 by Materials Project

Abstract

Cu2(OH)3NO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Cu2(OH)3NO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a 4-coordinate geometry to three Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-766274
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:
1296776
DOI:
10.17188/1296776

Citation Formats

The Materials Project. Materials Data on Cu2H3NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296776.
The Materials Project. Materials Data on Cu2H3NO6 by Materials Project. United States. doi:10.17188/1296776.
The Materials Project. 2020. "Materials Data on Cu2H3NO6 by Materials Project". United States. doi:10.17188/1296776. https://www.osti.gov/servlets/purl/1296776. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1296776,
title = {Materials Data on Cu2H3NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2(OH)3NO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Cu2(OH)3NO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.40 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.46 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.},
doi = {10.17188/1296776},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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