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Title: Materials Data on Cu2H10N4O17 by Materials Project

Abstract

(CuH4(NO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and eight CuH4(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(NO4)2 ribbon, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 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 are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are four 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 0.99 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. In the fourth H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ 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 one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203834
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; Cu2H10N4O17; Cu-H-N-O
OSTI Identifier:
1672767
DOI:
https://doi.org/10.17188/1672767

Citation Formats

The Materials Project. Materials Data on Cu2H10N4O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672767.
The Materials Project. Materials Data on Cu2H10N4O17 by Materials Project. United States. doi:https://doi.org/10.17188/1672767
The Materials Project. 2019. "Materials Data on Cu2H10N4O17 by Materials Project". United States. doi:https://doi.org/10.17188/1672767. https://www.osti.gov/servlets/purl/1672767. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672767,
title = {Materials Data on Cu2H10N4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {(CuH4(NO4)2)2H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and eight CuH4(NO4)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(NO4)2 ribbon, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.45 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 are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are four 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 0.99 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ 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 one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.},
doi = {10.17188/1672767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}