Materials Data on Mg2TaVO6 by Materials Project

doi:10.17188/1320956

Title: Materials Data on Mg2TaVO6 by Materials Project

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Abstract

Mg2TaVO6 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 2.05–2.70 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 2.10–2.71 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one V3+ atom. In the second O2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-4360

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; Mg2TaVO6; Mg-O-Ta-V

OSTI Identifier:: 1320956

DOI:: https://doi.org/10.17188/1320956

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                    The Materials Project. Materials Data on Mg2TaVO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320956.

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                    The Materials Project. Materials Data on Mg2TaVO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320956

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                    The Materials Project. 2020.  
"Materials Data on Mg2TaVO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320956.  https://www.osti.gov/servlets/purl/1320956. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320956,

  title        = {Materials Data on Mg2TaVO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg2TaVO6 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 2.05–2.70 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 2.10–2.71 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one V3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one Ta5+, and one V3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids.},

  doi          = {10.17188/1320956},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320956

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