Materials Data on HoS2 by Materials Project

doi:10.17188/1350495

Title: Materials Data on HoS2 by Materials Project

Abstract

HoS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Ho–S bond distances ranging from 2.82–2.90 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.72 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-1018727

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; HoS2; Ho-S

OSTI Identifier:: 1350495

DOI:: 10.17188/1350495

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                    The Materials Project. Materials Data on HoS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350495.

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                    The Materials Project. Materials Data on HoS2 by Materials Project.  United States.  doi:10.17188/1350495.

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                    The Materials Project. 2020.  
"Materials Data on HoS2 by Materials Project".  United States.  doi:10.17188/1350495.  https://www.osti.gov/servlets/purl/1350495. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1350495,

  title        = {Materials Data on HoS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HoS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Ho–S bond distances ranging from 2.82–2.90 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.72 Å. In the second S+1.50- site, S+1.50- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.},

  doi          = {10.17188/1350495},

  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)