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Title: Materials Data on YTa3O9 by Materials Project

Abstract

YTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.97 Å. There are six 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 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 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 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. In the fourth Ta5+ site, Ta5+ is bondedmore » to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–1.99 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Y3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758317
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:
1291056
DOI:
10.17188/1291056

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on YTa3O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291056.
Persson, Kristin, & Project, Materials. Materials Data on YTa3O9 by Materials Project. United States. doi:10.17188/1291056.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on YTa3O9 by Materials Project". United States. doi:10.17188/1291056. https://www.osti.gov/servlets/purl/1291056. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291056,
title = {Materials Data on YTa3O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {YTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.97 Å. There are six 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 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 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 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–1.99 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.12 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Y3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Y3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta5+ atoms.},
doi = {10.17188/1291056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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