Materials Data on Mg4Ta2O9 by Materials Project

doi:10.17188/1192528

Title: Materials Data on Mg4Ta2O9 by Materials Project

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Abstract

Mg4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.09 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.22 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (1.92 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-17481

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; Mg4Ta2O9; Mg-O-Ta

OSTI Identifier:: 1192528

DOI:: https://doi.org/10.17188/1192528

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                    The Materials Project. Materials Data on Mg4Ta2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192528.

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                    The Materials Project. Materials Data on Mg4Ta2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192528

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                    The Materials Project. 2020.  
"Materials Data on Mg4Ta2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192528.  https://www.osti.gov/servlets/purl/1192528. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192528,

  title        = {Materials Data on Mg4Ta2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.09 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.22 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded to three Mg2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OMg3Ta trigonal pyramids.},

  doi          = {10.17188/1192528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192528

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