Materials Data on Mg2Ti by Materials Project

doi:10.17188/1717266

Title: Materials Data on Mg2Ti by Materials Project

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Abstract

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eight equivalent TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with ten MgMg10Ti2more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1094361

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Mg2Ti; Mg-Ti

OSTI Identifier:: 1717266

DOI:: https://doi.org/10.17188/1717266

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                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717266.

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                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1717266

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                    The Materials Project. 2020.  
"Materials Data on Mg2Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1717266.  https://www.osti.gov/servlets/purl/1717266. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1717266,

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

  author       = {The Materials Project},

  abstractNote = {Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with eight equivalent TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Ti bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are four shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with ten MgMg10Ti2 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (2.98 Å) and four longer (3.03 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.25 Å) and two longer (3.30 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg10Ti2 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg8Ti4 cuboctahedra, corners with twelve TiMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg10Ti2 cuboctahedra. Both Ti–Ti bond lengths are 3.01 Å.},

  doi          = {10.17188/1717266},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1717266

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