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Chemical Bonding and Transport Properties in Clathrates-I with Cu-Zn-P Frameworks

TitleChemical Bonding and Transport Properties in Clathrates-I with Cu-Zn-P Frameworks
Publication TypeJournal Article
Year of Publication2018
AuthorsDolyniuk, JA, Wang, J, Marple, MAT, Sen, S, Cheng, YQ, Ramirez-Cuesta, AJ, Kovnir, K
JournalChemistry of Materials
Volume30
Pagination3419-3428
Date Published05
Type of ArticleArticle
ISBN Number0897-4756
Accession NumberWOS:000433403800029
Keywordscationic clathrate, chemistry, crystal-structure, lattice thermal-conductivity, Materials Science, nmr, phosphorus, physical-properties, polyphosphide, semiconductors, system, thermoelectric-materials
Abstract

s bonding affect the thermal and charge transport properties. The overall thermoelectric figure-of-merit, ZT, of Ba8Cu14Zn2P30 is 0.62 at 800 K, which is 9 times higher than the thermoelectric performance of the ternary parent phase Ba8Cu16P30. Through a combination of inelastic neutron scattering and single crystal X-ray diffraction experiments at 10 K, low-energy rattling of the Ba guest atoms inside the large tetrakaidecahedral cages are shown to be the reason for the low thermal conductivities observed for the studied clathrates.

DOI10.1021/acs.chemmater.8b00966
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