Materials Data on Ta2Zn4O9 by Materials Project

doi:10.17188/1298486

Title: Materials Data on Ta2Zn4O9 by Materials Project

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Abstract

Zn4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent ZnO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.08 Å) and three longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.32 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the second O2- site, O2- is bonded to onemore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-768702

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; Ta2Zn4O9; O-Ta-Zn

OSTI Identifier:: 1298486

DOI:: https://doi.org/10.17188/1298486

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                    The Materials Project. Materials Data on Ta2Zn4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298486.

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                    The Materials Project. Materials Data on Ta2Zn4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298486

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                    The Materials Project. 2020.  
"Materials Data on Ta2Zn4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298486.  https://www.osti.gov/servlets/purl/1298486. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1298486,

  title        = {Materials Data on Ta2Zn4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent ZnO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.08 Å) and three longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.32 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 trigonal pyramids.},

  doi          = {10.17188/1298486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298486

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