@article{27e3f9b6417b4dba9b1d4ba72c74d473,
title = "Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F3",
abstract = "Scandium fluoride (ScF3) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc0.8Fe0.2)F3 (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10-6/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.",
author = "Feiyu Qin and Jun Chen and Umut Aydemir and Andrea Sanson and Lu Wang and Zhao Pan and Jiale Xu and Chengjun Sun and Yang Ren and Jinxia Deng and Ranbo Yu and Lei Hu and Snyder, {G. Jeffrey} and Xianran Xing",
note = "Funding Information: This work was supported by the National Natural Science Foundation of China (Grants 91422301, 21231001, and 21590793), the Changjiang Young Scholars Award, the National Program for Support of Top-notch Young Professionals, and the Fundamental Research Funds for the Central Universities, China (Grant FRF-TP-14-012C1). This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE), Office of Science, User Facility operated for the DOE, Office of Science, by Argonne National Laboratory under Contract DE-AC02-06CH11357. U.A. and G.J.S. acknowledge funding from the Solid-State Solar-Thermal Energy Conversion Center (S3TEC), an Energy Frontier Research Center funded by the U.S. DOE, Office of Science, Basic Energy Sciences (Grant DESC0001299). Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",
year = "2017",
month = sep,
day = "18",
doi = "10.1021/acs.inorgchem.7b01234",
language = "English (US)",
volume = "56",
pages = "10840--10843",
journal = "Inorganic chemistry",
issn = "0020-1669",
publisher = "American Chemical Society",
number = "18",
}