Materials Data on Sr3Mg by Materials Project

doi:10.17188/1751409

Title: Materials Data on Sr3Mg by Materials Project

Abstract

Sr3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent SrSr8Mg4 cuboctahedra, corners with eight equivalent MgSr12 cuboctahedra, edges with twenty-four SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.05 Å. All Sr–Mg bond lengths are 3.91 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 3.91 Å. All Sr–Mg bond lengths are 4.05 Å. Mg is bonded to twelve Sr atoms to form MgSr12 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with eight equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and facesmore » with fourteen SrSr8Mg4 cuboctahedra.« less

Publication Date:: 2020-05-05

Other Number(s):: mp-1094293

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; Sr3Mg; Mg-Sr

OSTI Identifier:: 1751409

DOI:: https://doi.org/10.17188/1751409

Citation Formats


                    The Materials Project. Materials Data on Sr3Mg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751409.

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                    The Materials Project. Materials Data on Sr3Mg by Materials Project.  United States.  doi:https://doi.org/10.17188/1751409

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                    The Materials Project. 2020.  
"Materials Data on Sr3Mg by Materials Project".  United States.  doi:https://doi.org/10.17188/1751409.  https://www.osti.gov/servlets/purl/1751409. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1751409,

  title        = {Materials Data on Sr3Mg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3Mg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight equivalent Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with four equivalent SrSr8Mg4 cuboctahedra, corners with eight equivalent MgSr12 cuboctahedra, edges with twenty-four SrSr8Mg4 cuboctahedra, faces with six equivalent MgSr12 cuboctahedra, and faces with twelve SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 4.05 Å. All Sr–Mg bond lengths are 3.91 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form SrSr8Mg4 cuboctahedra that share corners with twelve equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra. All Sr–Sr bond lengths are 3.91 Å. All Sr–Mg bond lengths are 4.05 Å. Mg is bonded to twelve Sr atoms to form MgSr12 cuboctahedra that share corners with four equivalent MgSr12 cuboctahedra, corners with eight equivalent SrSr8Mg4 cuboctahedra, edges with eight equivalent MgSr12 cuboctahedra, edges with sixteen equivalent SrSr8Mg4 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with fourteen SrSr8Mg4 cuboctahedra.},

  doi          = {10.17188/1751409},

  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)