Materials Data on Rh8C20O19 by Materials Project

doi:10.17188/1283803

Title: Materials Data on Rh8C20O19 by Materials Project

Abstract

(Rh)2(RhCO)5RhC2O(CO)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six methanol molecules, four rhodium molecules, two RhC2O clusters, and ten RhCO clusters. In each RhC2O cluster, Rh3+ is bonded in a linear geometry to two C+0.70+ atoms. There is one shorter (1.45 Å) and one longer (1.62 Å) Rh–C bond length. There are two inequivalent C+0.70+ sites. In the first C+0.70+ site, C+0.70+ is bonded in a single-bond geometry to one Rh3+ atom. In the second C+0.70+ site, C+0.70+ is bonded in a linear geometry to one Rh3+ and one O2- atom. The C–O bond length is 0.87 Å. O2- is bonded in a single-bond geometry to one C+0.70+ atom. In each RhCO cluster, Rh3+ is bonded in a distorted single-bond geometry to one C+0.70+ atom. The Rh–C bond length is 1.79 Å. C+0.70+ is bonded in a distorted single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+0.70+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2013-10-13

Other Number(s):: mp-683938

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; Rh8C20O19; C-O-Rh

OSTI Identifier:: 1283803

DOI:: 10.17188/1283803

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Rh8C20O19 by Materials Project.  United States: N. p., 2013. 
        Web.  doi:10.17188/1283803.

Copy to clipboard


                    Persson, Kristin, & Project, Materials. Materials Data on Rh8C20O19 by Materials Project.  United States.  doi:10.17188/1283803.

Copy to clipboard


                    Persson, Kristin, and Project, Materials. 2013.  
"Materials Data on Rh8C20O19 by Materials Project".  United States.  doi:10.17188/1283803.  https://www.osti.gov/servlets/purl/1283803. Pub date:Sun Oct 13 00:00:00 EDT 2013

Copy to clipboard


                    
@article{osti_1283803,

  title        = {Materials Data on Rh8C20O19 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {(Rh)2(RhCO)5RhC2O(CO)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six methanol molecules, four rhodium molecules, two RhC2O clusters, and ten RhCO clusters. In each RhC2O cluster, Rh3+ is bonded in a linear geometry to two C+0.70+ atoms. There is one shorter (1.45 Å) and one longer (1.62 Å) Rh–C bond length. There are two inequivalent C+0.70+ sites. In the first C+0.70+ site, C+0.70+ is bonded in a single-bond geometry to one Rh3+ atom. In the second C+0.70+ site, C+0.70+ is bonded in a linear geometry to one Rh3+ and one O2- atom. The C–O bond length is 0.87 Å. O2- is bonded in a single-bond geometry to one C+0.70+ atom. In each RhCO cluster, Rh3+ is bonded in a distorted single-bond geometry to one C+0.70+ atom. The Rh–C bond length is 1.79 Å. C+0.70+ is bonded in a distorted single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+0.70+ atom.},

  doi          = {10.17188/1283803},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2013},

  month        = {10}

}

Copy to clipboard

Dataset:

View Dataset

DOI: 10.17188/1283803

Save / Share:

Export Metadata

Save to My Library

The Materials Project

Persson, Kristin

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Sr2CoClO3 (SG:129) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Sr2MnCuSO3 (SG:129) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on TlV3Cu5O13 (SG:2) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Tb2Mo4O15 (SG:14) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Na4MoO5 (SG:2) by Materials Project

Dataset Persson, Kristin

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records

Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)