Materials Data on ThS2 by Materials Project

doi:10.17188/1187850

Title: Materials Data on ThS2 by Materials Project

Abstract

ThS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.81–3.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. In the second S2- site, S2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing STh4 tetrahedra.

Publication Date:: 2020-07-16

Other Number(s):: mp-1146

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; ThS2; S-Th

OSTI Identifier:: 1187850

DOI:: 10.17188/1187850

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                    The Materials Project. Materials Data on ThS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187850.

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                    The Materials Project. Materials Data on ThS2 by Materials Project.  United States.  doi:10.17188/1187850.

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                    The Materials Project. 2020.  
"Materials Data on ThS2 by Materials Project".  United States.  doi:10.17188/1187850.  https://www.osti.gov/servlets/purl/1187850. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187850,

  title        = {Materials Data on ThS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.81–3.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. In the second S2- site, S2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing STh4 tetrahedra.},

  doi          = {10.17188/1187850},

  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)