Materials Data on Tb2SO2 by Materials Project

doi:10.17188/1183326

Title: Materials Data on Tb2SO2 by Materials Project

Abstract

Tb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Tb–S bond lengths are 2.90 Å. There are three shorter (2.29 Å) and one longer (2.31 Å) Tb–O bond lengths. S2- is bonded to six equivalent Tb3+ atoms to form distorted STb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent STb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent STb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent STb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

Publication Date:: 2020-07-16

Other Number(s):: mp-12668

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; Tb2SO2; O-S-Tb

OSTI Identifier:: 1183326

DOI:: 10.17188/1183326

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                    The Materials Project. Materials Data on Tb2SO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1183326.

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                    The Materials Project. Materials Data on Tb2SO2 by Materials Project.  United States.  doi:10.17188/1183326.

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                    The Materials Project. 2020.  
"Materials Data on Tb2SO2 by Materials Project".  United States.  doi:10.17188/1183326.  https://www.osti.gov/servlets/purl/1183326. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1183326,

  title        = {Materials Data on Tb2SO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Tb–S bond lengths are 2.90 Å. There are three shorter (2.29 Å) and one longer (2.31 Å) Tb–O bond lengths. S2- is bonded to six equivalent Tb3+ atoms to form distorted STb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent STb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent STb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent STb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.},

  doi          = {10.17188/1183326},

  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)