Materials Data on CuC4(NO5)2 by Materials Project
Abstract
Cu(C2O4)2CuC4(NO6)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one copper;oxalic acid molecule, and one CuC4(NO6)2 cluster. In the CuC4(NO6)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.63 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182624
- 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; CuC4(NO5)2; C-Cu-N-O
- OSTI Identifier:
- 1748822
- DOI:
- https://doi.org/10.17188/1748822
Citation Formats
The Materials Project. Materials Data on CuC4(NO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1748822.
The Materials Project. Materials Data on CuC4(NO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748822
The Materials Project. 2020.
"Materials Data on CuC4(NO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748822. https://www.osti.gov/servlets/purl/1748822. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748822,
title = {Materials Data on CuC4(NO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(C2O4)2CuC4(NO6)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, one copper;oxalic acid molecule, and one CuC4(NO6)2 cluster. In the CuC4(NO6)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.63 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C4+ atom.},
doi = {10.17188/1748822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}