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Title: Materials Data on Ta2O5 by Materials Project

Abstract

Ta2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the second 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 1.91–2.56 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ta–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonalmore » planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-1218160
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:
1742115
DOI:
https://doi.org/10.17188/1742115

Citation Formats

The Materials Project. Materials Data on Ta2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742115.
The Materials Project. Materials Data on Ta2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1742115
The Materials Project. 2020. "Materials Data on Ta2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1742115. https://www.osti.gov/servlets/purl/1742115. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742115,
title = {Materials Data on Ta2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. In the second 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 1.91–2.56 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ta–O bond distances ranging from 1.93–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.},
doi = {10.17188/1742115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Works referenced in this record:

Activated-Carbon-Templated Crystalline Tantalates for Photocatalytic Water Splitting
journal, March 2016


Investigation on thermal stability of Ta2O5, TiO2 and Al2O3 coatings for application at high temperature
journal, November 2013