Materials Data on TaZn2FeO6 by Materials Project

doi:10.17188/1320990

Title: Materials Data on TaZn2FeO6 by Materials Project

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Abstract

TaFeZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.30 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mvc-4396

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; TaZn2FeO6; Fe-O-Ta-Zn

OSTI Identifier:: 1320990

DOI:: https://doi.org/10.17188/1320990

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                    The Materials Project. Materials Data on TaZn2FeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320990.

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                    The Materials Project. Materials Data on TaZn2FeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320990

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                    The Materials Project. 2020.  
"Materials Data on TaZn2FeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320990.  https://www.osti.gov/servlets/purl/1320990. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320990,

  title        = {Materials Data on TaZn2FeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaFeZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.30 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+, one Fe3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Fe2 tetrahedra.},

  doi          = {10.17188/1320990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1320990

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