Materials Data on ZrH by Materials Project

doi:10.17188/1285129

Title: Materials Data on ZrH by Materials Project

Abstract

ZrH crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Zr–H bond lengths are 2.05 Å. H is bonded to four equivalent Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra.

Publication Date:: 2020-07-15

Other Number(s):: mp-697179

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; ZrH; H-Zr

OSTI Identifier:: 1285129

DOI:: 10.17188/1285129

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                    The Materials Project. Materials Data on ZrH by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285129.

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                    The Materials Project. Materials Data on ZrH by Materials Project.  United States.  doi:10.17188/1285129.

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                    The Materials Project. 2020.  
"Materials Data on ZrH by Materials Project".  United States.  doi:10.17188/1285129.  https://www.osti.gov/servlets/purl/1285129. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285129,

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

  author       = {The Materials Project},

  abstractNote = {ZrH crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Zr–H bond lengths are 2.05 Å. H is bonded to four equivalent Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra.},

  doi          = {10.17188/1285129},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1285129

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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)