Materials Data on Ta7InO19 by Materials Project

doi:10.17188/1301519

Title: Materials Data on Ta7InO19 by Materials Project

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Abstract

Ta7InO19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.45 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.36 Å) and two longer (2.73 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one In3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ and one In3+ atom.

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-772869

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; Ta7InO19; In-O-Ta

OSTI Identifier:: 1301519

DOI:: https://doi.org/10.17188/1301519

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                    The Materials Project. Materials Data on Ta7InO19 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1301519.

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                    The Materials Project. Materials Data on Ta7InO19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301519

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                    The Materials Project. 2017.  
"Materials Data on Ta7InO19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301519.  https://www.osti.gov/servlets/purl/1301519. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1301519,

  title        = {Materials Data on Ta7InO19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta7InO19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.45 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.36 Å) and two longer (2.73 Å) In–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one In3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ and one In3+ atom.},

  doi          = {10.17188/1301519},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1301519

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