Materials Data on Sr3LiRuO6 by Materials Project

doi:10.17188/1281750

Title: Materials Data on Sr3LiRuO6 by Materials Project

Abstract

Sr3LiRuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.29 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.81 Å. Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. O2- is bonded to one Li1+, four equivalent Sr2+, and one Ru5+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4LiRu octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Publication Date:: 2020-05-09

Other Number(s):: mp-6721

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; Sr3LiRuO6; Li-O-Ru-Sr

OSTI Identifier:: 1281750

DOI:: 10.17188/1281750

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                    The Materials Project. Materials Data on Sr3LiRuO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281750.

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                    The Materials Project. Materials Data on Sr3LiRuO6 by Materials Project.  United States.  doi:10.17188/1281750.

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                    The Materials Project. 2020.  
"Materials Data on Sr3LiRuO6 by Materials Project".  United States.  doi:10.17188/1281750.  https://www.osti.gov/servlets/purl/1281750. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1281750,

  title        = {Materials Data on Sr3LiRuO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3LiRuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.29 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.81 Å. Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. O2- is bonded to one Li1+, four equivalent Sr2+, and one Ru5+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4LiRu octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},

  doi          = {10.17188/1281750},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)