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Title: Materials Data on Nd3NbO7 by Materials Project

Abstract

Nd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–O bond distances ranging from 2.31–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.75 Å) Nd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms.more » In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Nb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3727
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; Nd3NbO7; Nb-Nd-O
OSTI Identifier:
1207336
DOI:
10.17188/1207336

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd3NbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207336.
Persson, Kristin, & Project, Materials. Materials Data on Nd3NbO7 by Materials Project. United States. doi:10.17188/1207336.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd3NbO7 by Materials Project". United States. doi:10.17188/1207336. https://www.osti.gov/servlets/purl/1207336. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207336,
title = {Materials Data on Nd3NbO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–O bond distances ranging from 2.31–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.75 Å) Nd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Nb5+ atom.},
doi = {10.17188/1207336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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