Materials Data on MnC5BrO5 by Materials Project

doi:10.17188/1279089

Title: Materials Data on MnC5BrO5 by Materials Project

Abstract

Mn(CO)5Br crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four MnBr clusters. In each MnBr cluster, Mn3+ is bonded in a 6-coordinate geometry to one Br1- atom. The Mn–Br bond length is 2.56 Å. Br1- is bonded in a single-bond geometry to one Mn3+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-631350

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; MnC5BrO5; Br-C-Mn-O

OSTI Identifier:: 1279089

DOI:: 10.17188/1279089

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                    The Materials Project. Materials Data on MnC5BrO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279089.

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                    The Materials Project. Materials Data on MnC5BrO5 by Materials Project.  United States.  doi:10.17188/1279089.

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                    The Materials Project. 2020.  
"Materials Data on MnC5BrO5 by Materials Project".  United States.  doi:10.17188/1279089.  https://www.osti.gov/servlets/purl/1279089. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1279089,

  title        = {Materials Data on MnC5BrO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn(CO)5Br crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four MnBr clusters. In each MnBr cluster, Mn3+ is bonded in a 6-coordinate geometry to one Br1- atom. The Mn–Br bond length is 2.56 Å. Br1- is bonded in a single-bond geometry to one Mn3+ atom.},

  doi          = {10.17188/1279089},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: 10.17188/1279089

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The Materials Project

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)