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Title: Squeezing clathrate cages to host trivalent rare-earth guests

Abstract

Strike difference of the trivalent rare-earth cations from their alkali and alkaline-earth peers is in the presence of localized 4f-electrons and strong spin-orbit coupling. Placing trivalent rare-earth cations inside the fullerene molecules or in between the blocks of itinerant magnetic intermetallics gave rise to plethora of fascinating properties and materials. A long-time missing but hardly desired piece is the semiconducting or metallic compound where rare-earth cations are situated inside the oversized polyhedral cages of three-dimensional framework. In this work we present a synthesis of such compounds, rare-earth containing clathrates Ba 8-xR xCu 16P 30. The unambiguous proofs of their composition and crystal structure were achieved by a combination of synchrotron powder diffraction, time-of-flight neutron powder diffraction, scanning-transmission electron microscopy, and electron energy-loss spectroscopy. Our quantum-mechanical calculations and experimental characterizations show that the incorporation of the rare-earth cations significantly enhances the hole mobility and concentration which results in the drastic increase in the thermoelectric performance.

Authors:
 [1];  [2];  [3];  [3];  [1]
  1. Iowa State Univ., Ames, IA (United States). Department of Chemistry; Ames Lab., Ames, IA (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Laboratoire CRISMAT, ENSICAEN, CNRS UMR (France)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1429688
Report Number(s):
SAND-2017-12413J
658738
DOE Contract Number:  
AC04-94AL85000; SC0008931; AC02-06CH11357; NA0003525
Resource Type:
Program Document
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Wang, Jian, He, Yuping, Mordvinova, Natalia E., Lebedev, Oleg, and Kovnir, Kirill. Squeezing clathrate cages to host trivalent rare-earth guests. United States: N. p., 2017. Web.
Wang, Jian, He, Yuping, Mordvinova, Natalia E., Lebedev, Oleg, & Kovnir, Kirill. Squeezing clathrate cages to host trivalent rare-earth guests. United States.
Wang, Jian, He, Yuping, Mordvinova, Natalia E., Lebedev, Oleg, and Kovnir, Kirill. Wed . "Squeezing clathrate cages to host trivalent rare-earth guests". United States.
@article{osti_1429688,
title = {Squeezing clathrate cages to host trivalent rare-earth guests},
author = {Wang, Jian and He, Yuping and Mordvinova, Natalia E. and Lebedev, Oleg and Kovnir, Kirill},
abstractNote = {Strike difference of the trivalent rare-earth cations from their alkali and alkaline-earth peers is in the presence of localized 4f-electrons and strong spin-orbit coupling. Placing trivalent rare-earth cations inside the fullerene molecules or in between the blocks of itinerant magnetic intermetallics gave rise to plethora of fascinating properties and materials. A long-time missing but hardly desired piece is the semiconducting or metallic compound where rare-earth cations are situated inside the oversized polyhedral cages of three-dimensional framework. In this work we present a synthesis of such compounds, rare-earth containing clathrates Ba8-xRxCu16P30. The unambiguous proofs of their composition and crystal structure were achieved by a combination of synchrotron powder diffraction, time-of-flight neutron powder diffraction, scanning-transmission electron microscopy, and electron energy-loss spectroscopy. Our quantum-mechanical calculations and experimental characterizations show that the incorporation of the rare-earth cations significantly enhances the hole mobility and concentration which results in the drastic increase in the thermoelectric performance.},
doi = {},
url = {https://www.osti.gov/biblio/1429688}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {11}
}

Program Document:
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