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Physicochemical properties of cesium chromate and ferrate: Experimental and first-principles insights for severe accident source-term modeling Cover

Physicochemical properties of cesium chromate and ferrate: Experimental and first-principles insights for severe accident source-term modeling

Nukleonika
Volume 71 (2026): Issue 1 (March 2026)
By: ,  ,  ,  ,  ,  ,   and    
Open Access
|Mar 2026
Figures & tables

Figures & Tables

Table 1.

Stoichiometric synthesis conditions for Cs2CrO4 and Cs2FeO4 compounds, including precursor ratios, synthesis temperature, and duration

Target compoundPrecursorsMolar ratioTemperature (°C)Duration (h)
Cs2CrO4CsOH·H,O + Cr2O34:16006
Cs2FeO4CsOH·H,O + Fe3O46:16006
Table 2.

Initial and optimized crystal lattice parameters of Cs2CrO4, Cs2FeO4, and CsFeO2

StructureLattice parameters
Initial structureOptimized structure
a (Å)b (Å)c (Å)αβγa (Å)b (Å)c (Å)αβγ
Cs2CrO48.456046.2858711.1967490°90°90°7.888935.8520710.4001990°90°90°
Cs2FeO48.418026.2758811.1039490°90°90°7.804535.7973410.2653290°90°90°
CsFeO28.601258.601258.6012590°90°90°8.004628.004628.0046290°90°90°
Fig. 1.

XRD pattern of the synthesized Cs2CrO4 compared with ICSD reference (98-030-0021).

Fig. 2.

In-situ XRD patterns of cesium ferrate at selected temperatures (300–900°C), showing phase evolution.

Table 3.

Reference ICSD parameters of Cs2CrO4, Cs2FeO4, and CsFeO2 used for Rietveld refinement

StructureReference (ICSD)Crystal systemSpace groupInitial structure
a (Å)b (Å)c (Å)αβγ
Cs2CrO498-030-0021OrthorhombicPnma8.4276.30011.20090°90°90°
Cs2FeO498-003-3861OrthorhombicPnma8.4296.28111.05390°90°90°
CsFeO298-042-1171OrthorhombicPnca5.88811.85516.73390°90°90°
Table 4.

Rietveld refined lattice parameters of Cs2CrO4, Cs2FeO4, and CsFeO2 at selected temperatures (300-1050°C)

StructureTemperature (°C)Rietveld refined structure
a (Å)b (Å)c (Å)αβγ
Cs2CrO43008.423666.2964511.1594290°90°90°
Cs2FeO48.452986.2631010.9414390°90°90°
CsFeO25.8802911.9825716.6269190°90°90°
Cs2CrO44508.429846.2968511.1623190°90°90°
Cs2FeO48.654816.2481010.8198290°90°90°
CsFeO25.8751611.8378416.5744290°90°90°
Cs2CrO46008.429156.2950711.1596690°90°90°
Cs2FeO48.365046.1539811.1735190°90°90°
CsFeO25.8748211.9252716.6554290°90°90°
Cs2CrO47508.429776.2928411.1456590°90°90°
Cs2FeO4Not detected
CsFeO25.8830611.8934216.6602290°90°90°
Cs2CrO49008.422376.2986711.1818890°90°90°
Cs2FeO4Not detected
CsFeO25.8657411.8900016.7031390°90°90°
Cs2CrO41050Not detected (largely evaporated)
Cs2FeO4 Not detected
CsFeO25.8724611.8466216.6356390°90°90°
Fig. 3.

TG-DSC curves of (a) cesium chromate, and (b) cesium ferrate, measured from ambient temperature to 1200°C.

Fig. 4.

Charge density maps of (a) Cs2CrO4, (b) Cs2FeO4, and (c) CsFeO2.

Fig. 5.

Electronic band structures and density of state (DOS) of (a) Cs2CrO4, (b) Cs2FeO4, and (c) CsFeO2.

Fig. 6.

Phonon band frequencies and phonon DOS of (a) Cs2CrO4, (b) Cs2FeO4, and (c) CsFeO2.

Fig. 7.

Heat capacity at constant pressure (Cp) of Cs2CrO4, obtained from DFT calculations and TG-DSC measurements.

Fig. 8.

Calculation thermodynamic properties of Cs2CrO4, Cs2FeO4, and CsFeO2: (a) Helmholtz free energy, (b) internal energy, (c) entropy, and (d) heat capacity at constant pressure.

DOI: https://doi.org/10.2478/nuka-2026-0003 | Journal eISSN: 1508-5791 (formerly 0029-5922) | Journal ISSN: 0029-5922
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Language: English
Page range: 17 - 26
Submitted on: Oct 11, 2025
Accepted on: Jan 7, 2026
Published on: Mar 25, 2026
Published by: Institute of Nuclear Chemistry and Technology
In partnership with: Paradigm Publishing Services
Keywords:
Cesium chromate,
Cesium ferrate,
Physicochemical properties,
Severe accident,
Source-term modeling
Related subjects:
Chemistry,
Nuclear chemistry

© 2026 Almira Citra Amelia, I Wayan Ngarayana, Edi Suprayoga, Elfrida Saragi, Andryansyah, Nguyen Ba Vu Chinh, Chen Xinrun, Dany Mulyana, published by Institute of Nuclear Chemistry and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 71 (2026): Issue 1 (March 2026)
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