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Title: Materials Data on NdTa7O19 by Materials Project

Abstract

NdTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.66 Å) Nd–O bond lengths. There are two inequivalent Ta5+ sites. In the first 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 1.93–2.49 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14676
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; NdTa7O19; Nd-O-Ta
OSTI Identifier:
1190831
DOI:
10.17188/1190831

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NdTa7O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190831.
Persson, Kristin, & Project, Materials. Materials Data on NdTa7O19 by Materials Project. United States. doi:10.17188/1190831.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NdTa7O19 by Materials Project". United States. doi:10.17188/1190831. https://www.osti.gov/servlets/purl/1190831. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1190831,
title = {Materials Data on NdTa7O19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NdTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.66 Å) Nd–O bond lengths. There are two inequivalent Ta5+ sites. In the first 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 1.93–2.49 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms.},
doi = {10.17188/1190831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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