Tungstates and molybdates possessing the scheelite- and wolframite-type (if present) structures hold a significant functional value. Their high-pressure phase diagrams are very complicated and controversial, and even some parts have not been characterized yet. In this study, we investigate the sequence of pressure driven structural phase transitions up to 100 GPa in these tungstate and molybdate families via first-principles structure predictions. Based on our structural predictions, it is possible for isostructural tungstates and molybdates to exhibit a phase transition sequence that is either similar or identical. Examples of these compounds are CaWO4, CaMoO4, and CdMoO4, in addition to EuWO4 and EuMoO4. However, the phase transition sequences of some tungstates and molybdates, especially those with different divalent cations, display noteworthy variations, revealing the intricate influence of ionic radii and electronic properties on crystal configurations. To obtain a deeper understanding of the high-pressure phase transition behavior of tungstates and molybdates, we analyze the high-pressure phase diagrams of MgWO4, SrWO4, and CaMoO4, representative examples of wolframite-type tungstate, scheelite-type tungstate, and scheelite-type molybdate, respectively, using x-ray powder diffraction. Our x-ray diffraction experiments and structure predictions consistently verify that the orthorhombic Cmca phase is a high-pressure phase of SrWO4. Structural configurations and mechanical properties of these predicted structures are discussed, and electronic properties are given. This study could have important implications for the fields of seismology and geophysics, as well as the utilization of these materials in various capacities, such as photocatalysts, photoanodes, and phosphors.
Skip Nav Destination
Article navigation
28 December 2023
Research Article|
December 27 2023
The identification of high-pressure phase transition sequence in selected tungstates and molybdates
Li Wang;
Li Wang
(Data curation, Formal analysis, Writing – original draft)
1
North China Institute of Aerospace Engineering
, No. 133 Aimin East Road, Langfang, Hebei 065000, China
Search for other works by this author on:
Jia Wang;
Jia Wang
(Data curation, Investigation, Writing – original draft)
2
Institute for Interdisciplinary Biomass Functional Materials Studies, Jilin Engineering Normal University
, Changchun 130052, China
Search for other works by this author on:
Chao Fang
;
Chao Fang
(Data curation, Investigation, Writing – original draft)
3
Key Laboratory of Material Physics of Ministry of Education, School of Physics and Microelectronics, Zhengzhou University
, Zhengzhou 450052, China
Search for other works by this author on:
Yuancun Qiao;
Yuancun Qiao
a)
(Data curation, Funding acquisition, Investigation, Writing – original draft)
1
North China Institute of Aerospace Engineering
, No. 133 Aimin East Road, Langfang, Hebei 065000, China
Search for other works by this author on:
Yuwei Li
Yuwei Li
b)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Writing – original draft, Writing – review & editing)
1
North China Institute of Aerospace Engineering
, No. 133 Aimin East Road, Langfang, Hebei 065000, China
b)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 159, 244307 (2023)
Article history
Received:
November 03 2023
Accepted:
November 24 2023
Citation
Li Wang, Jia Wang, Chao Fang, Yuancun Qiao, Yuwei Li; The identification of high-pressure phase transition sequence in selected tungstates and molybdates. J. Chem. Phys. 28 December 2023; 159 (24): 244307. https://doi.org/10.1063/5.0185952
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
High-pressure x-ray diffraction study of CdMoO4 and EuMoO4
J. Appl. Phys. (February 2011)
Vacancy induced ferromagnetism in SrWO4 and SrMoO4 nano structured compounds
AIP Conf. Proc. (November 2020)
High-pressure phase transitions and compressibility of wolframite-type tungstates
J. Appl. Phys. (April 2010)
High pressure theoretical and experimental analysis of the bandgap of BaMoO4, PbMoO4, and CdMoO4
Appl. Phys. Lett. (July 2019)
Unveiling the pressure-induced scheelite to M ′ -fergusonite phase transition in NaCe(MoO4)2
Appl. Phys. Lett. (May 2024)