U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3P2NO6 by Materials Project
Abstract
CuPO2Cu2NO3PO crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four phosphorus oxide (po) molecules; four Cu2NO3 clusters; and two CuPO2 ribbons oriented in the (0, 1, 0) direction. In each Cu2NO3 cluster, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In each CuPO2 ribbon, Cu+1.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shortermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204188
- 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; Cu3P2NO6; Cu-N-O-P
- OSTI Identifier:
- 1680354
- DOI:
- https://doi.org/10.17188/1680354
Citation Formats
The Materials Project. Materials Data on Cu3P2NO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680354.
The Materials Project. Materials Data on Cu3P2NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1680354
The Materials Project. 2020.
"Materials Data on Cu3P2NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1680354. https://www.osti.gov/servlets/purl/1680354. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680354,
title = {Materials Data on Cu3P2NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPO2Cu2NO3PO crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four phosphorus oxide (po) molecules; four Cu2NO3 clusters; and two CuPO2 ribbons oriented in the (0, 1, 0) direction. In each Cu2NO3 cluster, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In each CuPO2 ribbon, Cu+1.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu+1.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom.},
doi = {10.17188/1680354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}