Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO3-type TiZrF7-x

Yang, Cheng; Zhang, Yugang; Bai, Jianming; Qu, Bingyan; Tong, Peng; Wang, Meng; Lin, Jianchao; Zhang, Ranran; Tong, Haiyun; Wu, Ying; Song, Wenhai; Sun, Yuping

doi:10.1039/C7TC04875K

Title: Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO₃-type TiZrF_7-x

Journal Article · Tue Mar 27 00:00:00 EDT 2018 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/C7TC04875K· OSTI ID:1463853

^[1]; Zhang, Yugang ^[2]; Bai, Jianming ^[2]; Qu, Bingyan ^[3];

^[1]; Wang, Meng ^[4]; Lin, Jianchao ^[4]; Zhang, Ranran ^[5]; Tong, Haiyun ^[1]; Wu, Ying ^[4]; Song, Wenhai ^[4]; Sun, Yuping ^[6]

Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics and Inst. of Solid State Physics; Univ. of Science and Technology of China, Hefei (China)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Hefei Univ. of Technology (China). Lab. of Amorphous Materials and School of Materials Science and Engineering
Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics and Inst. of Solid State Physics
Chinese Academy of Sciences (CAS), Hefei (China). High Magnetic Field Lab.
Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics, Inst. of Solid State Physics and High Magnetic Field Lab.

Here, we report the crossover of the coefficient of thermal expansion (CTE) from positive to negative by withdrawing the excess fluorines in ReO₃-type TiZrF_7-x (x = 0, 0.5 and 1) compounds. The average volumetric CTE between 300 K and 623 K changes from 8.07 ppm K^-1 for x = 0, to 0.66 ppm K^-1 for x = 0.5 and finally to -6.09 ppm K^-1 for x = 1. After withdrawing the excess fluorines, the lattice expands and the edge-sharing polyhedra partially transform to corner-sharing ones, which enhances the transverse vibrations of fluorines and thus accounts for the crossover of CTE. Moreover, these compounds are narrow-gap semiconductors with the energy gap decreasing with x. NTE may also be achievable in other fluorine-excess cubic fluorides by removing the excess fluorines, which opens up a new avenue for exploring the NTE in fluorides.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: SC0012704; QYZDB-SSW-SLH015; 51322105; U1632158

OSTI ID:: 1463853

Alternate ID(s):: OSTI ID: 1434158

Report Number(s):: BNL-207923-2018-JAAM; JMCCCX

Journal Information:: Journal of Materials Chemistry C, Vol. 6, Issue 19; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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Title: Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO3-type TiZrF7-x

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