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Title: Materials Data on YTa3O9 by Materials Project

Abstract

YTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.86 Å. 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 0–22°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Ta–O bond distances ranging from 1.89–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Y3+ and two Ta5+ atoms. In themore » third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-1100881
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; YTa3O9; O-Ta-Y
OSTI Identifier:
1707508
DOI:
https://doi.org/10.17188/1707508

Citation Formats

The Materials Project. Materials Data on YTa3O9 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1707508.
The Materials Project. Materials Data on YTa3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1707508
The Materials Project. 2018. "Materials Data on YTa3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1707508. https://www.osti.gov/servlets/purl/1707508. Pub date:Fri Jul 13 00:00:00 EDT 2018
@article{osti_1707508,
title = {Materials Data on YTa3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {YTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.43–2.86 Å. 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 0–22°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Ta–O bond distances ranging from 1.89–2.09 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Y3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.},
doi = {10.17188/1707508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}