Materials Data on Mg2Ti3O8 by Materials Project

doi:10.17188/1319101

Title: Materials Data on Mg2Ti3O8 by Materials Project

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Abstract

Mg2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-14293

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; Mg2Ti3O8; Mg-O-Ti

OSTI Identifier:: 1319101

DOI:: https://doi.org/10.17188/1319101

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                    The Materials Project. Materials Data on Mg2Ti3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1319101.

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                    The Materials Project. Materials Data on Mg2Ti3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319101

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                    The Materials Project. 2020.  
"Materials Data on Mg2Ti3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319101.  https://www.osti.gov/servlets/purl/1319101. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1319101,

  title        = {Materials Data on Mg2Ti3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 tetrahedra.},

  doi          = {10.17188/1319101},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1319101

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