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Title: Materials Data on NdTa2O6 by Materials Project

Abstract

NdTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.82 Å. Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ta+4.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1205976
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NdTa2O6; Nd-O-Ta
OSTI Identifier:
1738336
DOI:
https://doi.org/10.17188/1738336

Citation Formats

The Materials Project. Materials Data on NdTa2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738336.
The Materials Project. Materials Data on NdTa2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1738336
The Materials Project. 2020. "Materials Data on NdTa2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1738336. https://www.osti.gov/servlets/purl/1738336. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738336,
title = {Materials Data on NdTa2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {NdTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.82 Å. Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ta+4.50+ atoms.},
doi = {10.17188/1738336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}