Materials Data on Ta3AgO8 by Materials Project

doi:10.17188/1300393

Title: Materials Data on Ta3AgO8 by Materials Project

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Abstract

Ta3AgO8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.35 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.87–2.38 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-771241

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; Ta3AgO8; Ag-O-Ta

OSTI Identifier:: 1300393

DOI:: https://doi.org/10.17188/1300393

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                    The Materials Project. Materials Data on Ta3AgO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300393.

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                    The Materials Project. Materials Data on Ta3AgO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300393

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                    The Materials Project. 2020.  
"Materials Data on Ta3AgO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300393.  https://www.osti.gov/servlets/purl/1300393. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1300393,

  title        = {Materials Data on Ta3AgO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta3AgO8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.35 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Ta–O bond distances ranging from 1.87–2.38 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.},

  doi          = {10.17188/1300393},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1300393

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