Materials Data on Tb(HO)3 by Materials Project

doi:10.17188/1278381

Title: Materials Data on Tb(HO)3 by Materials Project

Abstract

Tb(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.41–2.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-22

Other Number(s):: mp-625415

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; Tb(HO)3; H-O-Tb

OSTI Identifier:: 1278381

DOI:: 10.17188/1278381

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Tb(HO)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278381.

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                    Persson, Kristin, & Project, Materials. Materials Data on Tb(HO)3 by Materials Project.  United States.  doi:10.17188/1278381.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Tb(HO)3 by Materials Project".  United States.  doi:10.17188/1278381.  https://www.osti.gov/servlets/purl/1278381. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1278381,

  title        = {Materials Data on Tb(HO)3 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {Tb(OH)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.41–2.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom.},

  doi          = {10.17188/1278381},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Persson, Kristin

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)