Materials Data on Cr(CO)6 by Materials Project

doi:10.17188/1283761

Title: Materials Data on Cr(CO)6 by Materials Project

Abstract

Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are one shorter (2.00 Å) and five longer (2.02 Å) Cr–O bond lengths. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in amore »« less

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-04-30

Other Number(s):: mp-683501

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; Cr(CO)6; C-Cr-O

OSTI Identifier:: 1283761

DOI:: 10.17188/1283761

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Cr(CO)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283761.

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                    Persson, Kristin, & Project, Materials. Materials Data on Cr(CO)6 by Materials Project.  United States.  doi:10.17188/1283761.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Cr(CO)6 by Materials Project".  United States.  doi:10.17188/1283761.  https://www.osti.gov/servlets/purl/1283761. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283761,

  title        = {Materials Data on Cr(CO)6 by Materials Project},

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

  abstractNote = {Cr(CO)6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Cr(CO)6 clusters. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are one shorter (2.00 Å) and five longer (2.02 Å) Cr–O bond lengths. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Cr3+ and one C+1.50+ atom.},

  doi          = {10.17188/1283761},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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 »

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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)