Materials Data on ReSbOF10 by Materials Project

doi:10.17188/1267898

Title: Materials Data on ReSbOF10 by Materials Project

Abstract

Re2O2F9Sb2F11 is Tetraauricupride structured and crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of one Re2O2F9 cluster and one Sb2F11 cluster. In the Re2O2F9 cluster, Re7+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing ReOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.84–2.13 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the Sb2F11 cluster, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is five shorter (1.90 Å) andmore »« less

Publication Date:: 2020-07-24

Other Number(s):: mp-554432

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; ReSbOF10; F-O-Re-Sb

OSTI Identifier:: 1267898

DOI:: 10.17188/1267898

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                    The Materials Project. Materials Data on ReSbOF10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267898.

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                    The Materials Project. Materials Data on ReSbOF10 by Materials Project.  United States.  doi:10.17188/1267898.

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                    The Materials Project. 2020.  
"Materials Data on ReSbOF10 by Materials Project".  United States.  doi:10.17188/1267898.  https://www.osti.gov/servlets/purl/1267898. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1267898,

  title        = {Materials Data on ReSbOF10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re2O2F9Sb2F11 is Tetraauricupride structured and crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of one Re2O2F9 cluster and one Sb2F11 cluster. In the Re2O2F9 cluster, Re7+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing ReOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.84–2.13 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the Sb2F11 cluster, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is five shorter (1.90 Å) and one longer (2.08 Å) Sb–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1267898},

  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)