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

Title: Materials Data on CuH12C4(NO)6 by Materials Project

Abstract

Cu(CO3)2(CN3H6)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional and consists of eight guanidinium molecules and one Cu(CO3)2 framework. In the Cu(CO3)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom.

Publication Date:
Other Number(s):
mp-559038
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; CuH12C4(NO)6; C-Cu-H-N-O
OSTI Identifier:
1184651
DOI:
https://doi.org/10.17188/1184651

Citation Formats

The Materials Project. Materials Data on CuH12C4(NO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184651.
The Materials Project. Materials Data on CuH12C4(NO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1184651
The Materials Project. 2020. "Materials Data on CuH12C4(NO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1184651. https://www.osti.gov/servlets/purl/1184651. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1184651,
title = {Materials Data on CuH12C4(NO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(CO3)2(CN3H6)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional and consists of eight guanidinium molecules and one Cu(CO3)2 framework. In the Cu(CO3)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom.},
doi = {10.17188/1184651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}