Materials Data on Mg2Ti by Materials Project

doi:10.17188/1687435

Title: Materials Data on Mg2Ti by Materials Project

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Abstract

Mg2Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Ti bond lengths are 3.09 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 equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. All Mg–Ti bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen equivalent TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Ti bondmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1094319

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:: 1687435

DOI:: https://doi.org/10.17188/1687435

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                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687435.

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                    The Materials Project. Materials Data on Mg2Ti by Materials Project.  United States.  doi:https://doi.org/10.17188/1687435

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                    The Materials Project. 2020.  
"Materials Data on Mg2Ti by Materials Project".  United States.  doi:https://doi.org/10.17188/1687435.  https://www.osti.gov/servlets/purl/1687435. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1687435,

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

  author       = {The Materials Project},

  abstractNote = {Mg2Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with eighteen MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. All Mg–Ti bond lengths are 3.09 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 equivalent MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg9Ti3 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with eight equivalent TiMg9Ti3 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. All Mg–Ti bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with eighteen equivalent TiMg9Ti3 cuboctahedra, edges with eighteen MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg9Ti3 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. All Mg–Ti bond lengths are 3.07 Å. Ti is bonded to nine Mg and three equivalent Ti atoms to form TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg9Ti3 cuboctahedra, edges with six equivalent TiMg9Ti3 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with five equivalent TiMg9Ti3 cuboctahedra, and faces with fifteen MgMg8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.07 Å.},

  doi          = {10.17188/1687435},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687435

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Materials Data on Mg2Ti by Materials Project

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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 tomore »« less
Materials Data on Mg2Ti by Materials Project

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Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with seven equivalent TiMg10Ti2 cuboctahedra, edges with eleven equivalent MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.11 Å. There are two shorter (3.03 Å) and four longermore »« less
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Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/c 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 six equivalent TiMg10Ti2 cuboctahedra, corners with twelve equivalent MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg10Ti2 cuboctahedra, edges with fourteen equivalent MgMg7Ti5 cuboctahedra, faces with eight equivalent TiMg10Ti2 cuboctahedra, and faces with twelve equivalent MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.18 Å. Ti is bonded tomore »« less
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Mg2Ti is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg6Ti6 cuboctahedra, and faces with thirteen equivalent MgMg9Ti3 cuboctahedra. There are six shorter (3.02 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.06 Å. Ti is bonded to six equivalent Mg andmore »« less
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