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Title: Materials Data on KNdPdO3 by Materials Project

Abstract

KNdPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558831
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; KNdPdO3; K-Nd-O-Pd
OSTI Identifier:
1270516
DOI:
10.17188/1270516

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KNdPdO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270516.
Persson, Kristin, & Project, Materials. Materials Data on KNdPdO3 by Materials Project. United States. doi:10.17188/1270516.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KNdPdO3 by Materials Project". United States. doi:10.17188/1270516. https://www.osti.gov/servlets/purl/1270516. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270516,
title = {Materials Data on KNdPdO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KNdPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.},
doi = {10.17188/1270516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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