Materials Data on Mg2Ti by Materials Project

doi:10.17188/1663023

Title: Materials Data on Mg2Ti by Materials Project

Abstract

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with seven equivalent TiMg10Ti2 cuboctahedra, and faces with thirteen equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.21 Å. Ti is bonded to ten equivalent Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with eighteen equivalent MgMg7Ti5 cuboctahedra, edges with eight equivalent MgMg7Ti5 cuboctahedra, edges with ten equivalent TiMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen equivalent MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å.

Publication Date:: 2020-05-02

Other Number(s):: mp-1094373

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; Mg2Ti; Mg-Ti

OSTI Identifier:: 1663023

DOI:: https://doi.org/10.17188/1663023

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                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663023.

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                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1663023

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                    The Materials Project. 2020.  
"Materials Data on Mg2Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1663023.  https://www.osti.gov/servlets/purl/1663023. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1663023,

  title        = {Materials Data on Mg2Ti by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with seven equivalent TiMg10Ti2 cuboctahedra, and faces with thirteen equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.21 Å. Ti is bonded to ten equivalent Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with eighteen equivalent MgMg7Ti5 cuboctahedra, edges with eight equivalent MgMg7Ti5 cuboctahedra, edges with ten equivalent TiMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen equivalent MgMg7Ti5 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å.},

  doi          = {10.17188/1663023},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1663023

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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)