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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 one Cu2(OH)3NO3 sheet oriented in the (0, 0, 1) direction. 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 1.80–1.84 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 1.88–2.53 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.08 Å. Both N–O bond lengths are 1.24 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 distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Theremore » are six 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. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1181938
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:
1682821
DOI:
https://doi.org/10.17188/1682821

Citation Formats

The Materials Project. Materials Data on Cu2H3NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682821.
The Materials Project. Materials Data on Cu2H3NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1682821
The Materials Project. 2020. "Materials Data on Cu2H3NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1682821. https://www.osti.gov/servlets/purl/1682821. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682821,
title = {Materials Data on Cu2H3NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2(OH)3NO3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Cu2(OH)3NO3 sheet oriented in the (0, 0, 1) direction. 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 1.80–1.84 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 1.88–2.53 Å. N5+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The N–H bond length is 1.08 Å. Both N–O bond lengths are 1.24 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 distorted single-bond geometry to one N5+ and one O2- atom. The H–O bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six 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. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1682821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}