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Title: Electronegative Guests in CoSb 3

Introducing guests into a host framework to form a so called inclusion compound can be used to design materials with new and fascinating functionalities. The vast majority of inclusion compounds have electropositive guests with neutral or negatively charged frameworks. Here, we show a series of electronegative guest filled skutterudites with inverse polarity. The strong covalent guest-host interactions observed for the electronegative group VIA guests, i.e., S and Se, feature a unique localized cluster vibration which significantly influences the lattice dynamics, together with the point-defect scattering caused by element substitutions, resulting in very low lattice thermal conductivity values. The findings of electronegative guests provide a new perspective for guest-filling in skutterudites, and the covalent filler/lattice interactions lead to an unusual lattice dynamics phenomenon which can be used for designing high-efficiency thermoelectric materials and novel functional inclusion compounds with open structures.
Authors:
 [1] ;  [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [1] ;  [1] ;  [4] ;  [5] ;  [6] ;  [3] ;  [7] ;  [7] ;  [7] ;  [8] ;  [8] ;  [8] ;  [1]
  1. Univ. of Washington, Seattle, WA (United States)
  2. General Motors (GM), Warren, MI (United States). Global Research and Development
  3. Univ. of Pittsburgh, PA (United States)
  4. Chinese Academy of Sciences (CAS), Shanghai (China). Shanghai Inst. of Ceramics
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  6. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  7. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  8. Wuhan Univ. (China)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Energy & Environmental Science
Additional Journal Information:
Journal Volume: 9; Journal Issue: 6; Journal ID: ISSN 1754-5692
Publisher:
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1261362

Duan, Bo, Yang, Jiong, Salvador, James R., He, Yang, Zhao, Bo, Wang, Shanyu, Wei, Ping, Ohuchi, Fumio, Zhang, Wenqing, Hermann, Raphael P., Gourdon, Olivier, Mao, Scott, Cheng, Yingwen, Wang, Chongmin, Liu, Jun, Zhai, Pengcheng, Tang, Xinfeng, Zhang, Qingjie, and Yang, Jihui. Electronegative Guests in CoSb3. United States: N. p., Web. doi:10.1039/C6EE00322B.
Duan, Bo, Yang, Jiong, Salvador, James R., He, Yang, Zhao, Bo, Wang, Shanyu, Wei, Ping, Ohuchi, Fumio, Zhang, Wenqing, Hermann, Raphael P., Gourdon, Olivier, Mao, Scott, Cheng, Yingwen, Wang, Chongmin, Liu, Jun, Zhai, Pengcheng, Tang, Xinfeng, Zhang, Qingjie, & Yang, Jihui. Electronegative Guests in CoSb3. United States. doi:10.1039/C6EE00322B.
Duan, Bo, Yang, Jiong, Salvador, James R., He, Yang, Zhao, Bo, Wang, Shanyu, Wei, Ping, Ohuchi, Fumio, Zhang, Wenqing, Hermann, Raphael P., Gourdon, Olivier, Mao, Scott, Cheng, Yingwen, Wang, Chongmin, Liu, Jun, Zhai, Pengcheng, Tang, Xinfeng, Zhang, Qingjie, and Yang, Jihui. 2016. "Electronegative Guests in CoSb3". United States. doi:10.1039/C6EE00322B. https://www.osti.gov/servlets/purl/1261362.
@article{osti_1261362,
title = {Electronegative Guests in CoSb3},
author = {Duan, Bo and Yang, Jiong and Salvador, James R. and He, Yang and Zhao, Bo and Wang, Shanyu and Wei, Ping and Ohuchi, Fumio and Zhang, Wenqing and Hermann, Raphael P. and Gourdon, Olivier and Mao, Scott and Cheng, Yingwen and Wang, Chongmin and Liu, Jun and Zhai, Pengcheng and Tang, Xinfeng and Zhang, Qingjie and Yang, Jihui},
abstractNote = {Introducing guests into a host framework to form a so called inclusion compound can be used to design materials with new and fascinating functionalities. The vast majority of inclusion compounds have electropositive guests with neutral or negatively charged frameworks. Here, we show a series of electronegative guest filled skutterudites with inverse polarity. The strong covalent guest-host interactions observed for the electronegative group VIA guests, i.e., S and Se, feature a unique localized cluster vibration which significantly influences the lattice dynamics, together with the point-defect scattering caused by element substitutions, resulting in very low lattice thermal conductivity values. The findings of electronegative guests provide a new perspective for guest-filling in skutterudites, and the covalent filler/lattice interactions lead to an unusual lattice dynamics phenomenon which can be used for designing high-efficiency thermoelectric materials and novel functional inclusion compounds with open structures.},
doi = {10.1039/C6EE00322B},
journal = {Energy & Environmental Science},
number = 6,
volume = 9,
place = {United States},
year = {2016},
month = {4}
}