Materials Data on Mg3Ti4 by Materials Project

doi:10.17188/1685626

Title: Materials Data on Mg3Ti4 by Materials Project

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Abstract

Mg3Ti4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve TiMg9Ti3 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg9Ti3 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine equivalent Mg and three equivalent Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg9Ti3 cuboctahedra, faces with nine equivalent MgMg4Ti8 cuboctahedra, and faces with eleven TiMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.09 Å. In the second Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with seven TiMg9Ti3 cuboctahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1094365

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; Mg3Ti4; Mg-Ti

OSTI Identifier:: 1685626

DOI:: https://doi.org/10.17188/1685626

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                    The Materials Project. Materials Data on Mg3Ti4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685626.

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                    The Materials Project. Materials Data on Mg3Ti4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685626

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                    The Materials Project. 2020.  
"Materials Data on Mg3Ti4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685626.  https://www.osti.gov/servlets/purl/1685626. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685626,

  title        = {Materials Data on Mg3Ti4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3Ti4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg9Ti3 cuboctahedra, edges with six equivalent MgMg4Ti8 cuboctahedra, edges with twelve TiMg9Ti3 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg9Ti3 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.98–3.11 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to nine equivalent Mg and three equivalent Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg9Ti3 cuboctahedra, faces with nine equivalent MgMg4Ti8 cuboctahedra, and faces with eleven TiMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.09 Å. In the second Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with seven TiMg9Ti3 cuboctahedra, edges with eleven equivalent MgMg4Ti8 cuboctahedra, faces with seven equivalent MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg9Ti3 cuboctahedra. There are two shorter (2.86 Å) and four longer (2.95 Å) Ti–Ti bond lengths.},

  doi          = {10.17188/1685626},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685626

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