Materials Data on HfOs2 by Materials Project

doi:10.17188/1276023

Title: Materials Data on HfOs2 by Materials Project

Abstract

HfOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Hf–Os bond distances ranging from 3.05–3.07 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Hf4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. All Os–Os bond lengths are 2.65 Å. In the second Os2- site, Os2- is bonded to six equivalent Hf4+ and six Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.71 Å) Os–Os bond lengths.

Publication Date:: 2020-07-16

Other Number(s):: mp-570960

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; HfOs2; Hf-Os

OSTI Identifier:: 1276023

DOI:: https://doi.org/10.17188/1276023

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                    The Materials Project. Materials Data on HfOs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276023.

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                    The Materials Project. Materials Data on HfOs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276023

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                    The Materials Project. 2020.  
"Materials Data on HfOs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276023.  https://www.osti.gov/servlets/purl/1276023. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1276023,

  title        = {Materials Data on HfOs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Hf–Os bond distances ranging from 3.05–3.07 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Hf4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. All Os–Os bond lengths are 2.65 Å. In the second Os2- site, Os2- is bonded to six equivalent Hf4+ and six Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.71 Å) Os–Os bond lengths.},

  doi          = {10.17188/1276023},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276023

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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)