skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuH9C4NO6 by Materials Project

Abstract

CuH4(CO2)2C2NH3O2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four 1,3-dioxetan-2-amine molecules; eight hydrogen molecules; and two CuH4(CO2)2 sheets oriented in the (0, 0, 1) direction. In each CuH4(CO2)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.56 Å) Cu–O bond lengths. C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.36 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 C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one C1+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one C1+ atom.

Publication Date:
Other Number(s):
mp-654900
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; CuH9C4NO6; C-Cu-H-N-O
OSTI Identifier:
1281291
DOI:
https://doi.org/10.17188/1281291

Citation Formats

The Materials Project. Materials Data on CuH9C4NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281291.
The Materials Project. Materials Data on CuH9C4NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1281291
The Materials Project. 2020. "Materials Data on CuH9C4NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1281291. https://www.osti.gov/servlets/purl/1281291. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281291,
title = {Materials Data on CuH9C4NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH4(CO2)2C2NH3O2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four 1,3-dioxetan-2-amine molecules; eight hydrogen molecules; and two CuH4(CO2)2 sheets oriented in the (0, 0, 1) direction. In each CuH4(CO2)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.56 Å) Cu–O bond lengths. C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.36 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 C1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one C1+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one C1+ atom.},
doi = {10.17188/1281291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}