Materials Data on RbP(OF)2 by Materials Project

doi:10.17188/1270193

Title: Materials Data on RbP(OF)2 by Materials Project

Abstract

RbP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.20 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Rb–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-24

Other Number(s):: mp-558162

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; RbP(OF)2; F-O-P-Rb

OSTI Identifier:: 1270193

DOI:: 10.17188/1270193

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on RbP(OF)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270193.

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                    Persson, Kristin, & Project, Materials. Materials Data on RbP(OF)2 by Materials Project.  United States.  doi:10.17188/1270193.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on RbP(OF)2 by Materials Project".  United States.  doi:10.17188/1270193.  https://www.osti.gov/servlets/purl/1270193. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1270193,

  title        = {Materials Data on RbP(OF)2 by Materials Project},

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

  abstractNote = {RbP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.20 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Rb–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.},

  doi          = {10.17188/1270193},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)