Materials Data on Mg2TaTiO6 by Materials Project

doi:10.17188/1320869

Title: Materials Data on Mg2TaTiO6 by Materials Project

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Abstract

Mg2TiTaO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 2.03–2.05 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mvc-4139

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; Mg2TaTiO6; Mg-O-Ta-Ti

OSTI Identifier:: 1320869

DOI:: https://doi.org/10.17188/1320869

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                    The Materials Project. Materials Data on Mg2TaTiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320869.

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                    The Materials Project. Materials Data on Mg2TaTiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320869

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                    The Materials Project. 2020.  
"Materials Data on Mg2TaTiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320869.  https://www.osti.gov/servlets/purl/1320869. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1320869,

  title        = {Materials Data on Mg2TaTiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2TiTaO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 2.03–2.05 Å. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ti4+, and one Ta4+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta4+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 trigonal pyramids.},

  doi          = {10.17188/1320869},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320869

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