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Title: Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.61 Å. In the second Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.60–2.30 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.61 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ta–O bond distances ranging from 1.43–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.56–2.62 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.55–2.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a 1-coordinate geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. The O–O bond length is 1.61 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.07 Å) O–O bond length. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-684897
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; Ta2O5; O-Ta
OSTI Identifier:
1284030
DOI:
10.17188/1284030

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1284030.
Persson, Kristin, & Project, Materials. Materials Data on Ta2O5 by Materials Project. United States. doi:10.17188/1284030.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Ta2O5 by Materials Project". United States. doi:10.17188/1284030. https://www.osti.gov/servlets/purl/1284030. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1284030,
title = {Materials Data on Ta2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ta2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.00–2.61 Å. In the second Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.60–2.30 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.92–2.61 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ta–O bond distances ranging from 1.43–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.56–2.62 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.55–2.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. The O–O bond length is 1.61 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ and two O2- atoms. There is one shorter (1.63 Å) and one longer (2.07 Å) O–O bond length. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ta5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ atoms.},
doi = {10.17188/1284030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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