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Title: Materials Data on NaTaO3 by Materials Project

Abstract

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.76 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3858
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; NaTaO3; Na-O-Ta
OSTI Identifier:
1207538
DOI:
10.17188/1207538

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaTaO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207538.
Persson, Kristin, & Project, Materials. Materials Data on NaTaO3 by Materials Project. United States. doi:10.17188/1207538.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaTaO3 by Materials Project". United States. doi:10.17188/1207538. https://www.osti.gov/servlets/purl/1207538. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1207538,
title = {Materials Data on NaTaO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.76 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1207538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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