U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-559038
- 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; 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}
}