Materials Data on Na4H6Ru by Materials Project

doi:10.17188/1280231

Title: Materials Data on Na4H6Ru by Materials Project

Abstract

Na4RuH6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent H1- atoms. All Na–H bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. There are four shorter (2.40 Å) and two longer (2.50 Å) Na–H bond lengths. Ru2+ is bonded in an octahedral geometry to six equivalent H1- atoms. All Ru–H bond lengths are 1.74 Å. H1- is bonded to four Na1+ and one Ru2+ atom to form a mixture of corner and face-sharing HNa4Ru square pyramids.

Publication Date:: 2020-07-17

Other Number(s):: mp-643001

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; Na4H6Ru; H-Na-Ru

OSTI Identifier:: 1280231

DOI:: 10.17188/1280231

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                    The Materials Project. Materials Data on Na4H6Ru by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280231.

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                    The Materials Project. Materials Data on Na4H6Ru by Materials Project.  United States.  doi:10.17188/1280231.

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                    The Materials Project. 2020.  
"Materials Data on Na4H6Ru by Materials Project".  United States.  doi:10.17188/1280231.  https://www.osti.gov/servlets/purl/1280231. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1280231,

  title        = {Materials Data on Na4H6Ru by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4RuH6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent H1- atoms. All Na–H bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. There are four shorter (2.40 Å) and two longer (2.50 Å) Na–H bond lengths. Ru2+ is bonded in an octahedral geometry to six equivalent H1- atoms. All Ru–H bond lengths are 1.74 Å. H1- is bonded to four Na1+ and one Ru2+ atom to form a mixture of corner and face-sharing HNa4Ru square pyramids.},

  doi          = {10.17188/1280231},

  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)