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

Abstract

Here, we report the crossover of the coefficient of thermal expansion (CTE) from positive to negative by withdrawing the excess fluorines in ReO3-type TiZrF7-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.

Authors:
ORCiD logo [1];  [2];  [2];  [3]; ORCiD logo [1];  [4];  [4];  [5];  [1];  [4];  [4];  [6]
+ Show Author Affiliations
  1. 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)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
  3. Hefei Univ. of Technology (China). Lab. of Amorphous Materials and School of Materials Science and Engineering
  4. Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics and Inst. of Solid State Physics
  5. Chinese Academy of Sciences (CAS), Hefei (China). High Magnetic Field Lab.
  6. Chinese Academy of Sciences (CAS), Hefei (China). Key Lab. of Materials Physics, Inst. of Solid State Physics and High Magnetic Field Lab.
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)
OSTI Identifier:
1463853
Alternate Identifier(s):
OSTI ID: 1434158
Report Number(s):
BNL-207923-2018-JAAM
Journal ID: ISSN 2050-7526; JMCCCX
Grant/Contract Number:  
SC0012704; QYZDB-SSW-SLH015; 51322105; U1632158
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 6; Journal Issue: 19; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Yang, Cheng, Zhang, Yugang, Bai, Jianming, Qu, Bingyan, Tong, Peng, Wang, Meng, Lin, Jianchao, Zhang, Ranran, Tong, Haiyun, Wu, Ying, Song, Wenhai, and Sun, Yuping. Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO3-type TiZrF7-x. United States: N. p., 2018. Web. doi:10.1039/C7TC04875K.
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Yang, Cheng, Zhang, Yugang, Bai, Jianming, Qu, Bingyan, Tong, Peng, Wang, Meng, Lin, Jianchao, Zhang, Ranran, Tong, Haiyun, Wu, Ying, Song, Wenhai, & Sun, Yuping. Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO3-type TiZrF7-x. United States. https://doi.org/10.1039/C7TC04875K
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Yang, Cheng, Zhang, Yugang, Bai, Jianming, Qu, Bingyan, Tong, Peng, Wang, Meng, Lin, Jianchao, Zhang, Ranran, Tong, Haiyun, Wu, Ying, Song, Wenhai, and Sun, Yuping. Tue . "Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO3-type TiZrF7-x". United States. https://doi.org/10.1039/C7TC04875K. https://www.osti.gov/servlets/purl/1463853.
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@article{osti_1463853,
title = {Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO3-type TiZrF7-x},
author = {Yang, Cheng and Zhang, Yugang and Bai, Jianming and Qu, Bingyan and Tong, Peng and Wang, Meng and Lin, Jianchao and Zhang, Ranran and Tong, Haiyun and Wu, Ying and Song, Wenhai and Sun, Yuping},
abstractNote = {Here, we report the crossover of the coefficient of thermal expansion (CTE) from positive to negative by withdrawing the excess fluorines in ReO3-type TiZrF7-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.},
doi = {10.1039/C7TC04875K},
journal = {Journal of Materials Chemistry C},
number = 19,
volume = 6,
place = {United States},
year = {Tue Mar 27 00:00:00 EDT 2018},
month = {Tue Mar 27 00:00:00 EDT 2018}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1039/C7TC04875K
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Cited by: 14 works
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Figures / Tables:

Fig. 1 Fig. 1 : Room temperature XRD patterns of three TiZrF7-x samples. Inset shows variation of the lattice constant with the fluorine content.
All figures and tables (5 total)
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    On the switching between negative and positive thermal expansion in framework materials
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