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Title: Materials Data on Na2Cu3H8(CO2)8 by Materials Project

Abstract

(NaHCO3)2CuH2(CO)2(CuCHO2)2(CHO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CHO2 clusters, one CuCHO2 cluster, one CuH2(CO)2 cluster, and two NaHCO3 clusters. In each CHO2 cluster, C+2.25+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.63 Å. There is one shorter (1.42 Å) and one longer (2.23 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C+2.25+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.25+ atom. In the CuCHO2 cluster, Cu+1.33+ is bonded in a 2-coordinate geometry to one C+2.25+ and two O2- atoms. The Cu–C bond length is 1.57 Å. There is one shorter (1.36 Å) and one longer (1.69 Å) Cu–O bond length. C+2.25+ is bonded in a 1-coordinate geometry to one Cu+1.33+, one H1+, and two O2- atoms. The C–H bond length is 0.82 Å. There is one shorter (1.46 Å) and one longer (1.99 Å) C–O bond length. H1+ is bonded in an L-shaped geometrymore » to one C+2.25+ and one O2- atom. The H–O bond length is 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.33+ and one C+2.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.33+, one C+2.25+, and one H1+ atom. In the CuH2(CO)2 cluster, Cu+1.33+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent C+2.25+ and two equivalent O2- atoms. Both Cu–C bond lengths are 1.63 Å. Both Cu–O bond lengths are 1.79 Å. C+2.25+ is bonded in a 1-coordinate geometry to one Cu+1.33+, one H1+, and one O2- atom. The C–H bond length is 1.40 Å. The C–O bond length is 1.23 Å. H1+ is bonded in a distorted single-bond geometry to one C+2.25+ and one O2- atom. The H–O bond length is 1.07 Å. O2- is bonded in a 2-coordinate geometry to one Cu+1.33+, one C+2.25+, and one H1+ atom. In each NaHCO3 cluster, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.75 Å) and one longer (2.42 Å) Na–O bond lengths. C+2.25+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 0.98 Å. There is one shorter (1.28 Å) and one longer (1.56 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C+2.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one C+2.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510474
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; Na2Cu3H8(CO2)8; C-Cu-H-Na-O
OSTI Identifier:
1262966
DOI:
10.17188/1262966

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Cu3H8(CO2)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1262966.
Persson, Kristin, & Project, Materials. Materials Data on Na2Cu3H8(CO2)8 by Materials Project. United States. doi:10.17188/1262966.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Na2Cu3H8(CO2)8 by Materials Project". United States. doi:10.17188/1262966. https://www.osti.gov/servlets/purl/1262966. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1262966,
title = {Materials Data on Na2Cu3H8(CO2)8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(NaHCO3)2CuH2(CO)2(CuCHO2)2(CHO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CHO2 clusters, one CuCHO2 cluster, one CuH2(CO)2 cluster, and two NaHCO3 clusters. In each CHO2 cluster, C+2.25+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 1.63 Å. There is one shorter (1.42 Å) and one longer (2.23 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C+2.25+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.25+ atom. In the CuCHO2 cluster, Cu+1.33+ is bonded in a 2-coordinate geometry to one C+2.25+ and two O2- atoms. The Cu–C bond length is 1.57 Å. There is one shorter (1.36 Å) and one longer (1.69 Å) Cu–O bond length. C+2.25+ is bonded in a 1-coordinate geometry to one Cu+1.33+, one H1+, and two O2- atoms. The C–H bond length is 0.82 Å. There is one shorter (1.46 Å) and one longer (1.99 Å) C–O bond length. H1+ is bonded in an L-shaped geometry to one C+2.25+ and one O2- atom. The H–O bond length is 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.33+ and one C+2.25+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+1.33+, one C+2.25+, and one H1+ atom. In the CuH2(CO)2 cluster, Cu+1.33+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent C+2.25+ and two equivalent O2- atoms. Both Cu–C bond lengths are 1.63 Å. Both Cu–O bond lengths are 1.79 Å. C+2.25+ is bonded in a 1-coordinate geometry to one Cu+1.33+, one H1+, and one O2- atom. The C–H bond length is 1.40 Å. The C–O bond length is 1.23 Å. H1+ is bonded in a distorted single-bond geometry to one C+2.25+ and one O2- atom. The H–O bond length is 1.07 Å. O2- is bonded in a 2-coordinate geometry to one Cu+1.33+, one C+2.25+, and one H1+ atom. In each NaHCO3 cluster, Na1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.75 Å) and one longer (2.42 Å) Na–O bond lengths. C+2.25+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The C–H bond length is 0.98 Å. There is one shorter (1.28 Å) and one longer (1.56 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C+2.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one C+2.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom.},
doi = {10.17188/1262966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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