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Title: Materials Data on Nd2Pd2O5 by Materials Project

Abstract

Nd2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.70 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and two equivalent Pd2+ atoms to form distorted ONd3Pd2 trigonal bipyramids that share corners with four equivalent ONd4 tetrahedra, corners with eight equivalent ONd3Pd2 trigonal bipyramids, an edgeedge with one ONd4 tetrahedra, edges with five equivalent ONd3Pd2 trigonal bipyramids, and a faceface with one ONd3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen equivalent ONd3Pd2 trigonal bipyramids, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent ONd3Pd2 trigonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-1209848
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; Nd2Pd2O5; Nd-O-Pd
OSTI Identifier:
1744136
DOI:
https://doi.org/10.17188/1744136

Citation Formats

The Materials Project. Materials Data on Nd2Pd2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744136.
The Materials Project. Materials Data on Nd2Pd2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1744136
The Materials Project. 2020. "Materials Data on Nd2Pd2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1744136. https://www.osti.gov/servlets/purl/1744136. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744136,
title = {Materials Data on Nd2Pd2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.70 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and two equivalent Pd2+ atoms to form distorted ONd3Pd2 trigonal bipyramids that share corners with four equivalent ONd4 tetrahedra, corners with eight equivalent ONd3Pd2 trigonal bipyramids, an edgeedge with one ONd4 tetrahedra, edges with five equivalent ONd3Pd2 trigonal bipyramids, and a faceface with one ONd3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen equivalent ONd3Pd2 trigonal bipyramids, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent ONd3Pd2 trigonal bipyramids.},
doi = {10.17188/1744136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}