Materials Data on LuNiSn4 by Materials Project

doi:10.17188/1205655

Title: Materials Data on LuNiSn4 by Materials Project

Abstract

LuNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.19–3.43 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.67–2.76 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Lu and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-31433

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; LuNiSn4; Lu-Ni-Sn

OSTI Identifier:: 1205655

DOI:: https://doi.org/10.17188/1205655

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                    The Materials Project. Materials Data on LuNiSn4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205655.

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                    The Materials Project. Materials Data on LuNiSn4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205655

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                    The Materials Project. 2020.  
"Materials Data on LuNiSn4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205655.  https://www.osti.gov/servlets/purl/1205655. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205655,

  title        = {Materials Data on LuNiSn4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LuNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.19–3.43 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.67–2.76 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Lu and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms.},

  doi          = {10.17188/1205655},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205655

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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)