Effects of W6+ occupying Sc3+ on the structure, vibration, and thermal expansion properties of scandium tungstate

doi:10.1088/1674-1056/abd7d4

中国物理B ›› 2021, Vol. 30 ›› Issue (6): 66501-066501.doi: 10.1088/1674-1056/abd7d4

Effects of W⁶⁺ occupying Sc³⁺ on the structure, vibration, and thermal expansion properties of scandium tungstate

Dongxia Chen(陈冬霞)¹, Qiang Sun(孙强)², Zhanjun Yu(于占军)¹, Mingyu Li(李明玉)¹, Juan Guo(郭娟)², Mingju Chao(晁明举)², and Erjun Liang(梁二军)^2,†

1 School of Materials Science & Engineering, Zhengzhou University of Aeronautics, Zhengzhou 450046, China;
2 Key Laboratory of Materials Physics of Ministry of Education, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China

收稿日期:2020-12-14 修回日期:2020-12-30 接受日期:2021-01-04 出版日期:2021-05-18 发布日期:2021-05-18
通讯作者: Erjun Liang E-mail:ejliang@zzu.edu.cn
基金资助:
Project supported by the National Science Foundation of China (Grant Nos. 11574276 and 11874328), the Key Scientific Research Project of Universities in Henan Province (Grant Nos. 20B140018, 20A510012, and 19A140019), Key Scientific and Technological Project of Henan Province (Grant Nos. 202102210110, 182102210451 and 192102210002). The use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (Grant No. DE-AC02-06CH11357).

Effects of W⁶⁺ occupying Sc³⁺ on the structure, vibration, and thermal expansion properties of scandium tungstate

Dongxia Chen(陈冬霞)¹, Qiang Sun(孙强)², Zhanjun Yu(于占军)¹, Mingyu Li(李明玉)¹, Juan Guo(郭娟)², Mingju Chao(晁明举)², and Erjun Liang(梁二军)^2,†

1 School of Materials Science & Engineering, Zhengzhou University of Aeronautics, Zhengzhou 450046, China;
2 Key Laboratory of Materials Physics of Ministry of Education, School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450052, China

Received:2020-12-14 Revised:2020-12-30 Accepted:2021-01-04 Online:2021-05-18 Published:2021-05-18
Contact: Erjun Liang E-mail:ejliang@zzu.edu.cn
Supported by:
Project supported by the National Science Foundation of China (Grant Nos. 11574276 and 11874328), the Key Scientific Research Project of Universities in Henan Province (Grant Nos. 20B140018, 20A510012, and 19A140019), Key Scientific and Technological Project of Henan Province (Grant Nos. 202102210110, 182102210451 and 192102210002). The use of the Advanced Photon Source at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (Grant No. DE-AC02-06CH11357).

摘要/Abstract

摘要： We experimentally investigate effects of W⁶⁺ occupying the sites of Sc³⁺ in the unit cell of Sc₂W₃O₁₂ (Sc₈W₁₂O₄₈) on the structure, vibration and thermal expansion. The composition and structure of the doped sample (Sc₆W₂)W₁₂O_48±δ (with two W⁶⁺ occupying two sites of Sc³⁺ in the unit cell of Sc₈W₁₂O₄₈) are analyzed and identified by combining the x-ray photoelectron spectroscopy and the synchronous x-ray diffraction with first-principles calculations based on density functional theory. Results show that the crystal with even W⁶⁺ occupying even Sc³⁺ in the unit cell is stable and maintains the orthorhombic structure at room temperature. The structure of the doped sample is similar to that of Sc₂W₃O₁₂, and with even W occupying even positions of Sc in the unit cell and constituting the WO₆ octahedra. Raman analyses show that the doped sample possesses stronger W-O bonds and wider Raman linewidths than those of Sc₂W₃O₁₂. The sample doped with W also exhibits intrinsic negative thermal expansion in the measured range of 150 K-650 K.

关键词: structure, negative thermal expansion, Raman spectroscopy

Abstract: We experimentally investigate effects of W⁶⁺ occupying the sites of Sc³⁺ in the unit cell of Sc₂W₃O₁₂ (Sc₈W₁₂O₄₈) on the structure, vibration and thermal expansion. The composition and structure of the doped sample (Sc₆W₂)W₁₂O_48±δ (with two W⁶⁺ occupying two sites of Sc³⁺ in the unit cell of Sc₈W₁₂O₄₈) are analyzed and identified by combining the x-ray photoelectron spectroscopy and the synchronous x-ray diffraction with first-principles calculations based on density functional theory. Results show that the crystal with even W⁶⁺ occupying even Sc³⁺ in the unit cell is stable and maintains the orthorhombic structure at room temperature. The structure of the doped sample is similar to that of Sc₂W₃O₁₂, and with even W occupying even positions of Sc in the unit cell and constituting the WO₆ octahedra. Raman analyses show that the doped sample possesses stronger W-O bonds and wider Raman linewidths than those of Sc₂W₃O₁₂. The sample doped with W also exhibits intrinsic negative thermal expansion in the measured range of 150 K-650 K.

Key words: structure, negative thermal expansion, Raman spectroscopy

中图分类号: (Thermal expansion; thermomechanical effects)

65.40.De

61.66.-f (Structure of specific crystalline solids) 71.30.+h (Metal-insulator transitions and other electronic transitions)

Dongxia Chen(陈冬霞), Qiang Sun(孙强), Zhanjun Yu(于占军), Mingyu Li(李明玉), Juan Guo(郭娟), Mingju Chao(晁明举), and Erjun Liang(梁二军). Effects of W⁶⁺ occupying Sc³⁺ on the structure, vibration, and thermal expansion properties of scandium tungstate[J]. 中国物理B, 2021, 30(6): 66501-066501.

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Effects of W⁶⁺ occupying Sc³⁺ on the structure, vibration, and thermal expansion properties of scandium tungstate

Effects of W⁶⁺ occupying Sc³⁺ on the structure, vibration, and thermal expansion properties of scandium tungstate

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