Materials Data on NdMnSi by Materials Project

doi:10.17188/1197466

Title: Materials Data on NdMnSi by Materials Project

Abstract

NdMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 4-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.01 Å) and one longer (3.69 Å) Nd–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Mn2+ atoms.

Publication Date:: 2020-05-29

Other Number(s):: mp-22256

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; NdMnSi; Mn-Nd-Si

OSTI Identifier:: 1197466

DOI:: 10.17188/1197466

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                    The Materials Project. Materials Data on NdMnSi by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197466.

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                    The Materials Project. Materials Data on NdMnSi by Materials Project.  United States.  doi:10.17188/1197466.

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                    The Materials Project. 2020.  
"Materials Data on NdMnSi by Materials Project".  United States.  doi:10.17188/1197466.  https://www.osti.gov/servlets/purl/1197466. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1197466,

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

  author       = {The Materials Project},

  abstractNote = {NdMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 4-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.01 Å) and one longer (3.69 Å) Nd–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Mn2+ atoms.},

  doi          = {10.17188/1197466},

  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)