Materials Data on Lu6TeO12 by Materials Project

doi:10.17188/1290231

Title: Materials Data on Lu6TeO12 by Materials Project

Abstract

Lu6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.

Publication Date:: 2020-07-14

Other Number(s):: mp-755804

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; Lu6TeO12; Lu-O-Te

OSTI Identifier:: 1290231

DOI:: 10.17188/1290231

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                    The Materials Project. Materials Data on Lu6TeO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290231.

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                    The Materials Project. Materials Data on Lu6TeO12 by Materials Project.  United States.  doi:10.17188/1290231.

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                    The Materials Project. 2020.  
"Materials Data on Lu6TeO12 by Materials Project".  United States.  doi:10.17188/1290231.  https://www.osti.gov/servlets/purl/1290231. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1290231,

  title        = {Materials Data on Lu6TeO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.},

  doi          = {10.17188/1290231},

  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)