Zero Thermal Expansion in Ta2Mo2O11 by Compensation Effects

Yaxing Gao; Chunyan Wang; Qilong Gao; Juan Guo; Mingju Chao; Yu Jia; Erjun Liang

doi:10.1021/acs.inorgchem.0c03046

Zero Thermal Expansion in Ta₂Mo₂O₁₁ by Compensation Effects

Inorg Chem. 2020 Dec 21;59(24):18427-18431. doi: 10.1021/acs.inorgchem.0c03046. Epub 2020 Dec 3.

Authors

Yaxing Gao¹, Chunyan Wang^{1

2}, Qilong Gao¹, Juan Guo¹, Mingju Chao¹, Yu Jia^{2

3}, Erjun Liang¹

Affiliations

¹ Key Laboratory of Materials Physics of Ministry of Education and School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China.
² Key Laboratory of Special Functional Materials of Ministry of Education of China and School of Materials Science and Engineering, Henan University, Henan 475004, China.
³ International Laboratory for Quantum Functional Materials of Henan, Zhengzhou University, Zhengzhou 450052, China.

PMID: 33269919
DOI: 10.1021/acs.inorgchem.0c03046

Abstract

Although zero thermal expansion (ZTE) materials have broad application prospects for high precision engineering, they are rare. Here, a new ZTE material, Ta₂Mo₂O₁₁ (α_l = 0.37 × 10^-6 K^-1, 200-600 K), is reported. A joint study of high-resolution synchrotron X-ray diffraction, temperature- and pressure-dependent Raman spectroscopy, and first-principles calculations was performed to investigate the structure and dynamics of Ta₂Mo₂O₁₁ with the aim of understanding its ZTE mechanism. Ta₂Mo₂O₁₁ displays a layered structure, stacking along the [001] direction. Analysis of the phonon modes indicates that positive and negative contributions to thermal expansion are balanced, and a shrinkage occurs along the layers, while the interlayer distance expands with increasing temperature, thus giving rise to the ZTE behavior of Ta₂Mo₂O₁₁. The present study provides a promising ZTE material and new insights into the mechanisms of thermal expansion.