Materials Data on Sm(NiP)2 by Materials Project

doi:10.17188/1276556

Title: Materials Data on Sm(NiP)2 by Materials Project

Abstract

SmNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Sm–P bond lengths are 3.02 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.38 Å.

Publication Date:: 2020-07-15

Other Number(s):: mp-574199

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; Sm(NiP)2; Ni-P-Sm

OSTI Identifier:: 1276556

DOI:: 10.17188/1276556

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                    The Materials Project. Materials Data on Sm(NiP)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276556.

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                    The Materials Project. Materials Data on Sm(NiP)2 by Materials Project.  United States.  doi:10.17188/1276556.

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                    The Materials Project. 2020.  
"Materials Data on Sm(NiP)2 by Materials Project".  United States.  doi:10.17188/1276556.  https://www.osti.gov/servlets/purl/1276556. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1276556,

  title        = {Materials Data on Sm(NiP)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Sm–P bond lengths are 3.02 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.38 Å.},

  doi          = {10.17188/1276556},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1276556

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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)