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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1100881
- 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; 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}
}