Issue 13, 2024

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.

Graphical abstract: Thermodynamic study of CsCaCl3 using neutron diffraction

Supplementary files

Article information

Article type
Paper
Submitted
13 2 2024
Accepted
05 3 2024
First published
13 3 2024
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. C, 2024,12, 4800-4808

Thermodynamic study of CsCaCl3 using neutron diffraction

C. L. Bull, C. J. Ridley, N. P. Funnell, S. Konar and J. Cumby, J. Mater. Chem. C, 2024, 12, 4800 DOI: 10.1039/D4TC00592A

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