| Title | Chemical Bonding and Transport Properties in Clathrates-I with Cu-Zn-P Frameworks |
| Publication Type | Journal Article |
| Year of Publication | 2018 |
| Authors | Dolyniuk, JA, Wang, J, Marple, MAT, Sen, S, Cheng, YQ, Ramirez-Cuesta, AJ, Kovnir, K |
| Journal | Chemistry of Materials |
| Volume | 30 |
| Pagination | 3419-3428 |
| Date Published | 05 |
| Type of Article | Article |
| ISBN Number | 0897-4756 |
| Accession Number | WOS:000433403800029 |
| Keywords | cationic 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. |
| DOI | 10.1021/acs.chemmater.8b00966 |
| Custom 1 | Not AL |
