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Title: Materials Data on TaAlO4 by Materials Project

Abstract

TaAlO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.30 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OTaAl3 trigonal pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14333
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; TaAlO4; Al-O-Ta
OSTI Identifier:
1190615
DOI:
10.17188/1190615

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TaAlO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190615.
Persson, Kristin, & Project, Materials. Materials Data on TaAlO4 by Materials Project. United States. doi:10.17188/1190615.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TaAlO4 by Materials Project". United States. doi:10.17188/1190615. https://www.osti.gov/servlets/purl/1190615. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1190615,
title = {Materials Data on TaAlO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TaAlO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.30 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OTaAl3 trigonal pyramids.},
doi = {10.17188/1190615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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