Materials Data on Cr5O12 by Materials Project

doi:10.17188/1302213

Title: Materials Data on Cr5O12 by Materials Project

Abstract

Cr2(CrO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cr+4.80+ sites. In the first Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Cr–O bond lengths are 1.66 Å. In the second Cr+4.80+ site, Cr+4.80+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Cr+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fifth O2- site, O2-more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-773920

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; Cr5O12; Cr-O

OSTI Identifier:: 1302213

DOI:: 10.17188/1302213

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                    The Materials Project. Materials Data on Cr5O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302213.

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                    The Materials Project. Materials Data on Cr5O12 by Materials Project.  United States.  doi:10.17188/1302213.

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                    The Materials Project. 2020.  
"Materials Data on Cr5O12 by Materials Project".  United States.  doi:10.17188/1302213.  https://www.osti.gov/servlets/purl/1302213. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1302213,

  title        = {Materials Data on Cr5O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2(CrO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cr+4.80+ sites. In the first Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Cr–O bond lengths are 1.66 Å. In the second Cr+4.80+ site, Cr+4.80+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Cr+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms.},

  doi          = {10.17188/1302213},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)