Materials Data on PrMn2O6 by Materials Project

doi:10.17188/1319129

Title: Materials Data on PrMn2O6 by Materials Project

Abstract

PrMn2O6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.97 Å. Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mvc-14396

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; PrMn2O6; Mn-O-Pr

OSTI Identifier:: 1319129

DOI:: 10.17188/1319129

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                    The Materials Project. Materials Data on PrMn2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319129.

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                    The Materials Project. Materials Data on PrMn2O6 by Materials Project.  United States.  doi:10.17188/1319129.

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                    The Materials Project. 2020.  
"Materials Data on PrMn2O6 by Materials Project".  United States.  doi:10.17188/1319129.  https://www.osti.gov/servlets/purl/1319129. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1319129,

  title        = {Materials Data on PrMn2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrMn2O6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.97 Å. Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms.},

  doi          = {10.17188/1319129},

  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)