Materials Data on Mg2(TeO3)3 by Materials Project

doi:10.17188/1298546

Title: Materials Data on Mg2(TeO3)3 by Materials Project

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Abstract

Mg2(TeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.51 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.25 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.55 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-768893

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; Mg2(TeO3)3; Mg-O-Te

OSTI Identifier:: 1298546

DOI:: https://doi.org/10.17188/1298546

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                    The Materials Project. Materials Data on Mg2(TeO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298546.

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                    The Materials Project. Materials Data on Mg2(TeO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298546

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                    The Materials Project. 2020.  
"Materials Data on Mg2(TeO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298546.  https://www.osti.gov/servlets/purl/1298546. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1298546,

  title        = {Materials Data on Mg2(TeO3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2(TeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.51 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.25 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.55 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two Te+4.67+ atoms. In the eighth O2- site, O2- is bonded to three Mg2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Mg2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra.},

  doi          = {10.17188/1298546},

  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/10.17188/1298546

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