High-Pressure X-Ray Diffraction Study of Scheelite-type Perrhenates
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2026
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| author | Bura, Neha Botella, Pablo Popescu, Catalin Alabarse, Frederico Vaitheeswaran, Ganapathy Munoz, Alfonso Kennedy, Brendan J. Ramon, Jose Luis Rodrigo Sanchez-Martin, Josu Errandonea, Daniel |
| author_facet | Bura, Neha Botella, Pablo Popescu, Catalin Alabarse, Frederico Vaitheeswaran, Ganapathy Munoz, Alfonso Kennedy, Brendan J. Ramon, Jose Luis Rodrigo Sanchez-Martin, Josu Errandonea, Daniel |
| contents | The effects of pressure on the crystal structure of scheelite-type perrhenates were studied using synchrotron powder X-ray diffraction and density-functional theory. At ambient conditions, the studied materials AgReO4, KReO4, and RbReO4, exhibit a tetragonal scheelite-type crystal structure described by space group I41/a. Under compression, a transition from scheelite-to-M${\prime}$-fergusonite (space group P21/c) was observed at 1.6 and 7.4 GPa for RbReO4 and KReO4, respectively. The transition involves a relative volume decrease. On the other hand, AgReO4 underwent a phase transition to the M-fergusonite structure (space group I2/a) at 13.6 GPa. In this case there is no appreciable volume discontinuity. The room-temperature pressure-volume equation of state for the three studied perrhenates was estimated using a second-order Birch-Murnaghan equation of state. The results for the low-pressure phase are confirmed by density-functional theory calculations. The analysis of the bulk modulus shows that the compressibility of the compounds decreases following the sequence RbReO4 > KReO4 > AgReO4, which is related to the compressibility of the RbO8, KO8, and AgO8 bidisphenoid units. Density-functional theory also offers valuable insights into the elastic constants. Despite giving a good description for the low-pressure phase in the three compounds, density-functional theory cannot catch the structural phase transition observed in experiments. Reasons for it are discussed in the manuscript. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2602_22156 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | High-Pressure X-Ray Diffraction Study of Scheelite-type Perrhenates Bura, Neha Botella, Pablo Popescu, Catalin Alabarse, Frederico Vaitheeswaran, Ganapathy Munoz, Alfonso Kennedy, Brendan J. Ramon, Jose Luis Rodrigo Sanchez-Martin, Josu Errandonea, Daniel Materials Science Chemical Physics The effects of pressure on the crystal structure of scheelite-type perrhenates were studied using synchrotron powder X-ray diffraction and density-functional theory. At ambient conditions, the studied materials AgReO4, KReO4, and RbReO4, exhibit a tetragonal scheelite-type crystal structure described by space group I41/a. Under compression, a transition from scheelite-to-M${\prime}$-fergusonite (space group P21/c) was observed at 1.6 and 7.4 GPa for RbReO4 and KReO4, respectively. The transition involves a relative volume decrease. On the other hand, AgReO4 underwent a phase transition to the M-fergusonite structure (space group I2/a) at 13.6 GPa. In this case there is no appreciable volume discontinuity. The room-temperature pressure-volume equation of state for the three studied perrhenates was estimated using a second-order Birch-Murnaghan equation of state. The results for the low-pressure phase are confirmed by density-functional theory calculations. The analysis of the bulk modulus shows that the compressibility of the compounds decreases following the sequence RbReO4 > KReO4 > AgReO4, which is related to the compressibility of the RbO8, KO8, and AgO8 bidisphenoid units. Density-functional theory also offers valuable insights into the elastic constants. Despite giving a good description for the low-pressure phase in the three compounds, density-functional theory cannot catch the structural phase transition observed in experiments. Reasons for it are discussed in the manuscript. |
| title | High-Pressure X-Ray Diffraction Study of Scheelite-type Perrhenates |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2602.22156 |