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Title: Materials Data on Nd4Au2O9 by Materials Project

Abstract

Nd4Au2O9 crystallizes in the orthorhombic Pbcn 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 a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.56 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing ONd3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form distorted ONd3Au tetrahedra that share corners with three ONd3Au tetrahedra, corners with seven ONd3Au trigonal pyramids, an edgeedge with one ONd4 tetrahedra, and edges with two ONd3Au trigonal pyramids. In the third O2- site, O2- ismore » bonded to three Nd3+ and one Au3+ atom to form distorted ONd3Au trigonal pyramids that share corners with six ONd4 tetrahedra, corners with three equivalent ONd3Au trigonal pyramids, an edgeedge with one ONd3Au tetrahedra, and edges with two ONd3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Au3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3374
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; Nd4Au2O9; Au-Nd-O
OSTI Identifier:
1206653
DOI:
10.17188/1206653

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd4Au2O9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1206653.
Persson, Kristin, & Project, Materials. Materials Data on Nd4Au2O9 by Materials Project. United States. doi:10.17188/1206653.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Nd4Au2O9 by Materials Project". United States. doi:10.17188/1206653. https://www.osti.gov/servlets/purl/1206653. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1206653,
title = {Materials Data on Nd4Au2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd4Au2O9 crystallizes in the orthorhombic Pbcn 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 a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.56 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing ONd3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form distorted ONd3Au tetrahedra that share corners with three ONd3Au tetrahedra, corners with seven ONd3Au trigonal pyramids, an edgeedge with one ONd4 tetrahedra, and edges with two ONd3Au trigonal pyramids. In the third O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form distorted ONd3Au trigonal pyramids that share corners with six ONd4 tetrahedra, corners with three equivalent ONd3Au trigonal pyramids, an edgeedge with one ONd3Au tetrahedra, and edges with two ONd3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Au3+ atom.},
doi = {10.17188/1206653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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