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Title: Polymorphism in Strontium Tungstate SrWO 4 under Quasi-Hydrostatic Compression

Abstract

The structural and vibrational properties of SrWO 4 have been studied experimentally up to 27 and 46 GPa, respectively, by angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy measurements as well as using ab initio calculations. The existence of four polymorphs upon quasi-hydrostatic compression is reported. The three phase transitions were found at 11.5, 19.0, and 39.5 GPa. The ambient-pressure SrWO 4 tetragonal scheelite-type structure (S.G. I4 1/a) undergoes a transition to a monoclinic fergusonite-type structure (S.G. I2/a) at 11.5 GPa with a 1.5% volume decrease. Subsequently, at 19.0 GPa, another structural transformation takes place. Our calculations indicate two possible post-fergusonite phases, one monoclinic and the other orthorhombic. In the diffraction experiments, we observed the theoretically predicted monoclinic LaTaO 4-type phase coexisting with the fergusonite-type phase up to 27 GPa. The coexistence of the two phases and the large volume collapse at the transition confirm a kinetic hindrance typical of first-order phase transitions. Significant changes in Raman spectra suggest a third pressure-induced transition at 39.5 GPa. The conclusions extracted from the experiments are complemented and supported by ab initio calculations. Furthermore, our data provides insight into the structural mechanism of the first transition, with the formation of two additional W–O contacts.more » The fergusonite-type phase can be therefore considered as a structural bridge between the scheelite structure, composed of [WO 4] tetrahedra, and the new higher pressure phases, which contain [WO 6] octahedra. All the observed phases are compatible with the high-pressure structural systematics predicted for ABO 4 compounds using crystal-chemistry arguments such as the diagram proposed by Bastide.« less

Authors:
 [1];  [1];  [2];  [2];  [1];  [3];  [4]
  1. Univ. de Valencia (Spain)
  2. Univ. de La Laguna, Tenerife (Spain)
  3. Sorbonne Univ., Paris (France)
  4. Carnegie Inst. of Washington, Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1331686
Grant/Contract Number:  
AC02-06CH11357; FG02-99ER45775; NA0001974
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 55; Journal Issue: 20; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemical structure; physical and chemical processes; phase transitions; crystal structure; lattices

Citation Formats

Santamaria-Perez, David, Errandonea, Daniel, Rodriguez-Hernandez, Placida, Muñoz, Alfonso, Lacomba-Perales, Raul, Polian, Alain, and Meng, Yue. Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression. United States: N. p., 2016. Web. doi:10.1021/acs.inorgchem.6b01591.
Santamaria-Perez, David, Errandonea, Daniel, Rodriguez-Hernandez, Placida, Muñoz, Alfonso, Lacomba-Perales, Raul, Polian, Alain, & Meng, Yue. Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression. United States. https://doi.org/10.1021/acs.inorgchem.6b01591
Santamaria-Perez, David, Errandonea, Daniel, Rodriguez-Hernandez, Placida, Muñoz, Alfonso, Lacomba-Perales, Raul, Polian, Alain, and Meng, Yue. Mon . "Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression". United States. https://doi.org/10.1021/acs.inorgchem.6b01591. https://www.osti.gov/servlets/purl/1331686.
@article{osti_1331686,
title = {Polymorphism in Strontium Tungstate SrWO4 under Quasi-Hydrostatic Compression},
author = {Santamaria-Perez, David and Errandonea, Daniel and Rodriguez-Hernandez, Placida and Muñoz, Alfonso and Lacomba-Perales, Raul and Polian, Alain and Meng, Yue},
abstractNote = {The structural and vibrational properties of SrWO4 have been studied experimentally up to 27 and 46 GPa, respectively, by angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy measurements as well as using ab initio calculations. The existence of four polymorphs upon quasi-hydrostatic compression is reported. The three phase transitions were found at 11.5, 19.0, and 39.5 GPa. The ambient-pressure SrWO4 tetragonal scheelite-type structure (S.G. I41/a) undergoes a transition to a monoclinic fergusonite-type structure (S.G. I2/a) at 11.5 GPa with a 1.5% volume decrease. Subsequently, at 19.0 GPa, another structural transformation takes place. Our calculations indicate two possible post-fergusonite phases, one monoclinic and the other orthorhombic. In the diffraction experiments, we observed the theoretically predicted monoclinic LaTaO4-type phase coexisting with the fergusonite-type phase up to 27 GPa. The coexistence of the two phases and the large volume collapse at the transition confirm a kinetic hindrance typical of first-order phase transitions. Significant changes in Raman spectra suggest a third pressure-induced transition at 39.5 GPa. The conclusions extracted from the experiments are complemented and supported by ab initio calculations. Furthermore, our data provides insight into the structural mechanism of the first transition, with the formation of two additional W–O contacts. The fergusonite-type phase can be therefore considered as a structural bridge between the scheelite structure, composed of [WO4] tetrahedra, and the new higher pressure phases, which contain [WO6] octahedra. All the observed phases are compatible with the high-pressure structural systematics predicted for ABO4 compounds using crystal-chemistry arguments such as the diagram proposed by Bastide.},
doi = {10.1021/acs.inorgchem.6b01591},
url = {https://www.osti.gov/biblio/1331686}, journal = {Inorganic Chemistry},
issn = {0020-1669},
number = 20,
volume = 55,
place = {United States},
year = {2016},
month = {10}
}

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Works referencing / citing this record:

High-pressure phase transformations in NdVO 4 under hydrostatic, conditions: a structural powder x-ray diffraction study
journal, March 2019


A High-Pressure Investigation of the Synthetic Analogue of Chalcomenite, CuSeO3∙2H2O
journal, December 2019