Materials Data on Th7Rh3 by Materials Project

doi:10.17188/1187550

Title: Materials Data on Th7Rh3 by Materials Project

Abstract

Th7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Th–Rh bond lengths are 3.12 Å. In the second Th site, Th is bonded in a distorted water-like geometry to four equivalent Rh atoms. There are two shorter (2.92 Å) and two longer (3.55 Å) Th–Rh bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to four equivalent Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.87–3.62 Å. Rh is bonded in a 6-coordinate geometry to nine Th atoms.

Publication Date:: 2020-07-14

Other Number(s):: mp-1107

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; Th7Rh3; Rh-Th

OSTI Identifier:: 1187550

DOI:: https://doi.org/10.17188/1187550

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                    The Materials Project. Materials Data on Th7Rh3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187550.

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                    The Materials Project. Materials Data on Th7Rh3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187550

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                    The Materials Project. 2020.  
"Materials Data on Th7Rh3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187550.  https://www.osti.gov/servlets/purl/1187550. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1187550,

  title        = {Materials Data on Th7Rh3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Th–Rh bond lengths are 3.12 Å. In the second Th site, Th is bonded in a distorted water-like geometry to four equivalent Rh atoms. There are two shorter (2.92 Å) and two longer (3.55 Å) Th–Rh bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to four equivalent Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.87–3.62 Å. Rh is bonded in a 6-coordinate geometry to nine Th atoms.},

  doi          = {10.17188/1187550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187550

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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)