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Title: Materials Data on Y11Ta5O28 by Materials Project

Abstract

Y11Ta5O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.75 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.03–2.79 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.09–2.77 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.97 Å) and one longer (1.98 Å) Y–O bond length. In the fifth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.98 Å) and one longer (2.07 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.09 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ ismore » bonded in a distorted linear geometry to four O2- atoms. There are a spread of Y–O bond distances ranging from 1.93–2.77 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.09–2.77 Å. In the ninth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 1.82–2.90 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.74 Å. In the eleventh Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 1.82–2.89 Å. There are five inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.57–2.53 Å. In the second Ta+4.60+ site, Ta+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.67–2.65 Å. In the third Ta+4.60+ site, Ta+4.60+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.44 Å. In the fourth Ta+4.60+ site, Ta+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.67–2.66 Å. In the fifth Ta+4.60+ site, Ta+4.60+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.45 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and two Ta+4.60+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ta+4.60+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Y3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta+4.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and two Ta+4.60+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Y3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-757588
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; Y11Ta5O28; O-Ta-Y
OSTI Identifier:
1290845
DOI:
https://doi.org/10.17188/1290845

Citation Formats

The Materials Project. Materials Data on Y11Ta5O28 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1290845.
The Materials Project. Materials Data on Y11Ta5O28 by Materials Project. United States. doi:https://doi.org/10.17188/1290845
The Materials Project. 2014. "Materials Data on Y11Ta5O28 by Materials Project". United States. doi:https://doi.org/10.17188/1290845. https://www.osti.gov/servlets/purl/1290845. Pub date:Wed May 07 00:00:00 EDT 2014
@article{osti_1290845,
title = {Materials Data on Y11Ta5O28 by Materials Project},
author = {The Materials Project},
abstractNote = {Y11Ta5O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.75 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.03–2.79 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.09–2.77 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.97 Å) and one longer (1.98 Å) Y–O bond length. In the fifth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.98 Å) and one longer (2.07 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.97 Å) and one longer (2.09 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Y–O bond distances ranging from 1.93–2.77 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.09–2.77 Å. In the ninth Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 1.82–2.90 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.74 Å. In the eleventh Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 1.82–2.89 Å. There are five inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.57–2.53 Å. In the second Ta+4.60+ site, Ta+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.67–2.65 Å. In the third Ta+4.60+ site, Ta+4.60+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 2.07–2.44 Å. In the fourth Ta+4.60+ site, Ta+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.67–2.66 Å. In the fifth Ta+4.60+ site, Ta+4.60+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 2.06–2.45 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and two Ta+4.60+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ta+4.60+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Y3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta+4.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and two Ta+4.60+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Y3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ta+4.60+ atom.},
doi = {10.17188/1290845},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}