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Title: Materials Data on Na2CuH4(C2O5)2 by Materials Project

Abstract

Na2CuH4(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+more » and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722243
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; Na2CuH4(C2O5)2; C-Cu-H-Na-O
OSTI Identifier:
1287429
DOI:
10.17188/1287429

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2CuH4(C2O5)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1287429.
Persson, Kristin, & Project, Materials. Materials Data on Na2CuH4(C2O5)2 by Materials Project. United States. doi:10.17188/1287429.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Na2CuH4(C2O5)2 by Materials Project". United States. doi:10.17188/1287429. https://www.osti.gov/servlets/purl/1287429. Pub date:Sun Dec 21 00:00:00 EST 2014
@article{osti_1287429,
title = {Materials Data on Na2CuH4(C2O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2CuH4(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are two 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1287429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {12}
}

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