Thermodynamic study of CsCaCl3 using neutron diffraction†
Abstract
The pressure and temperature phase diagram of the halide-based perovskite, CsCaCl3 is investigated using neutron diffraction. At ambient pressure, it undergoes a cubic to tetragonal phase transition at approximately 95 K. The structural evolution is characterised by changes in Cs and Ca coordination, bond lengths, and polyhedral volumes. Heat capacity measurements reveal a discontinuity at the phase transition, where we use a two-term Debye model to show the presence of two distinct contributions. Under pressure, CsCaCl3 exhibits phase transitions from cubic to tetragonal to rhombohedral symmetry, which can be understood when comparing the relative compressibilites of the CaCl6 and CsCln (where n = 12 for the cubic and 8 for the tetragonal and rhombohedral phases). Overall, this study provides experimentally derived thermodynamic properties and a tentative phase diagram of CsCaCl3 as a function of pressure and temperature.
- This article is part of the themed collection: Perovskites: from materials science to devices
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