Materials Data on Sr2LiReN4 by Materials Project

doi:10.17188/1187198

Title: Materials Data on Sr2LiReN4 by Materials Project

Abstract

LiSr2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.33 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–3.05 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.83–1.86 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, four Sr2+, and one Re7+ atom to form a mixture of distorted edge, face, and corner-sharing NSr4LiRe octahedra. The corner-sharing octahedra tilt angles range from 62–73°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom.more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-10556

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; Sr2LiReN4; Li-N-Re-Sr

OSTI Identifier:: 1187198

DOI:: https://doi.org/10.17188/1187198

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                    The Materials Project. Materials Data on Sr2LiReN4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187198.

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                    The Materials Project. Materials Data on Sr2LiReN4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187198

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                    The Materials Project. 2020.  
"Materials Data on Sr2LiReN4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187198.  https://www.osti.gov/servlets/purl/1187198. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1187198,

  title        = {Materials Data on Sr2LiReN4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSr2ReN4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent ReN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.33 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–3.05 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.83–1.86 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, four Sr2+, and one Re7+ atom to form a mixture of distorted edge, face, and corner-sharing NSr4LiRe octahedra. The corner-sharing octahedra tilt angles range from 62–73°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Sr2+, and one Re7+ atom.},

  doi          = {10.17188/1187198},

  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)