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$High Pressure Single Crystal Diffraction at PX^2$

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Published on: January 16, 2017

High-Pressure X‑ray Diffraction Study of Scheelite-Type Perrhenates.

Neha Bura¹, Pablo Botella¹, Catalin Popescu²

¹Departamento de Física Aplicada - Instituto de Ciencia de Materiales, Matter at High Pressure (MALTA) Consolider Team, Universidad de Valencia, Edificio de Investigación, C/Dr Moliner 50, 46100 Burjassot, Valencia Spain.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

|September 10, 2025

Summary

This summary is machine-generated.

Pressure significantly alters the crystal structure of scheelite-type perrhenates (AgReO4, KReO4, RbReO4). Compressibility varies, with RbReO4 being most compressible, though DFT calculations struggle to predict observed phase transitions.

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Area of Science:

Materials Science
Solid State Chemistry
Crystallography

Background:

Scheelite-type perrhenates (AgReO4, KReO4, RbReO4) possess a tetragonal crystal structure (space group I41/a) at ambient conditions.
Understanding pressure-induced structural transformations is crucial for predicting material behavior under extreme conditions.

Purpose of the Study:

To investigate the effects of pressure on the crystal structure of AgReO4, KReO4, and RbReO4.
To determine the pressure-volume equation of state and compressibility of these perrhenates.
To compare experimental findings with density-functional theory (DFT) predictions.

Main Methods:

Synchrotron powder X-ray diffraction was employed to study structural changes under compression.
Density-functional theory (DFT) calculations were used to model the electronic structure and predict properties.
A second-order Birch-Murnaghan equation of state was applied to analyze pressure-volume data.

Main Results:

RbReO4 and KReO4 transitioned from scheelite to M'-fergusonite (P21/c) at 1.6 and 7.4 GPa, respectively, with a volume decrease.
AgReO4 transformed to M-fergusonite (I2/a) at 13.6 GPa without significant volume discontinuity.
Compressibility followed the order RbReO4 > KReO4 > AgReO4, linked to the compressibility of their respective bidisphenoid units.

Conclusions:

DFT calculations accurately described the low-pressure phase but failed to predict the experimentally observed structural phase transitions.
The compressibility trend is attributed to the structural characteristics of the metal-oxygen polyhedra.
Further theoretical advancements are needed to fully capture pressure-induced phase transitions in these materials.