Materials Data on MnReO4 by Materials Project

doi:10.17188/1205968

Title: Materials Data on MnReO4 by Materials Project

Abstract

ReMnO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Re–O bond distances ranging from 1.83–2.07 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two equivalent Mn2+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-31906

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; MnReO4; Mn-O-Re

OSTI Identifier:: 1205968

DOI:: https://doi.org/10.17188/1205968

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                    The Materials Project. Materials Data on MnReO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205968.

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                    The Materials Project. Materials Data on MnReO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205968

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                    The Materials Project. 2020.  
"Materials Data on MnReO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205968.  https://www.osti.gov/servlets/purl/1205968. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205968,

  title        = {Materials Data on MnReO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ReMnO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with eight equivalent MnO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Re–O bond distances ranging from 1.83–2.07 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1205968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)