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Phase stability of stress-sensitive Ag2CO3 silver carbonate at high pressures and temperature

Abstract: Silver carbonate (Ag2CO3) is a material currently used for artificial carbon storage. In this work, we report synchrotron X-ray powder diffraction (XRD) experiments under high pressure and high temperature in combination with density-functional theory (DFT) calculations on silver carbonate up to 13.3 GPa. Two pressure-induced phase transitions were observed at room temperature: at 2.9 GPa to a high-pressure (HP1) phase and at 10.5 GPa to a second high-pressure phase (HP2). The facts that a) the HP2 phase can be indexed with the initial P21/m structure, b) our DFT calculations predict the initial structure is stable in the entire pressure range, and c) the HP2 phase is stable under decompression suggest that the intermediate HP1 phase is a product of the appearance of non-hydrostatic stresses in the sample. The observed structural transformations are associated to a high sensitivity of this compound to non-hydrostatic conditions. The compressibility of Ag2CO3 has also been determined, showing the c axis is the most compressible and that the bulk modulus increases quickly with applied pressure. We attribute both observations to the weak nature of the closed-shell Ag?Ag interactions in this material. The behavior of Ag2CO3 under heating at approximately 3 GPa was also studied. No temperature-induced phase transitions were found at this pressure, and the thermal expansion was determined to be relatively high for a carbonate.

 Autoría: Santamaría-Pérez D., Pavic L., Chuliá-Jordán R., Ruiz-Fuertes J., Popescu C., Otero-de-la-Roza A.,

 Fuente: Solid State Sciences, 2023, 135, 107068

 Editorial: Elsevier

 Año de publicación: 2023

 Nº de páginas: 7

 Tipo de publicación: Artículo de Revista

 DOI: 10.1016/j.solidstatesciences.2022.107068

 ISSN: 1873-3085,1293-2558

 Proyecto español: RED2018-102612-T

 Url de la publicación: https://doi.org/10.1016/j.solidstatesciences.2022.107068