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

Almira Citra Amelia; I Wayan Ngarayana; Edi Suprayoga; Elfrida Saragi; Andryansyah; Nguyen Ba Vu Chinh; Chen Xinrun; Dany Mulyana

doi:10.2478/nuka-2026-0003

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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: Almira Citra Amelia , I Wayan Ngarayana , Edi Suprayoga , Elfrida Saragi , Andryansyah, Nguyen Ba Vu Chinh , Chen Xinrun and Dany Mulyana

Open Access

|Mar 2026

Figures & Tables

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

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

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

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

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

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

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

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

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

Structure	Lattice parameters
	Initial structure						Optimized structure
	a (Å)	b (Å)	c (Å)	α	β	γ	a (Å)	b (Å)	c (Å)	α	β	γ
Cs₂CrO₄	8.45604	6.28587	11.19674	90°	90°	90°	7.88893	5.85207	10.40019	90°	90°	90°
Cs₂FeO₄	8.41802	6.27588	11.10394	90°	90°	90°	7.80453	5.79734	10.26532	90°	90°	90°
CsFeO₂	8.60125	8.60125	8.60125	90°	90°	90°	8.00462	8.00462	8.00462	90°	90°	90°

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

Structure	Temperature (°C)	Rietveld refined structure
Structure	Temperature (°C)	a (Å)	b (Å)	c (Å)	α	β	γ
Cs₂CrO₄	300	8.42366	6.29645	11.15942	90°	90°	90°
Cs₂FeO₄		8.45298	6.26310	10.94143	90°	90°	90°
CsFeO₂		5.88029	11.98257	16.62691	90°	90°	90°
Cs₂CrO₄	450	8.42984	6.29685	11.16231	90°	90°	90°
Cs₂FeO₄		8.65481	6.24810	10.81982	90°	90°	90°
CsFeO₂		5.87516	11.83784	16.57442	90°	90°	90°
Cs₂CrO₄	600	8.42915	6.29507	11.15966	90°	90°	90°
Cs₂FeO₄		8.36504	6.15398	11.17351	90°	90°	90°
CsFeO₂		5.87482	11.92527	16.65542	90°	90°	90°
Cs₂CrO₄	750	8.42977	6.29284	11.14565	90°	90°	90°
Cs₂FeO₄		Not detected
CsFeO₂		5.88306	11.89342	16.66022	90°	90°	90°
Cs₂CrO₄	900	8.42237	6.29867	11.18188	90°	90°	90°
Cs₂FeO₄		Not detected
CsFeO₂		5.86574	11.89000	16.70313	90°	90°	90°
Cs₂CrO₄	1050	Not detected (largely evaporated)
Cs₂FeO₄		Not detected
CsFeO₂		5.87246	11.84662	16.63563	90°	90°	90°

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

Target compound	Precursors	Molar ratio	Temperature (°C)	Duration (h)
Cs₂CrO₄	CsOH·H,O + Cr₂O₃	4:1	600	6
Cs₂FeO₄	CsOH·H,O + Fe₃O₄	6:1	600	6

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

Structure	Reference (ICSD)	Crystal system	Space group	Initial structure
Structure	Reference (ICSD)	Crystal system	Space group	a (Å)	b (Å)	c (Å)	α	β	γ
Cs₂CrO₄	98-030-0021	Orthorhombic	Pnma	8.427	6.300	11.200	90°	90°	90°
Cs₂FeO₄	98-003-3861	Orthorhombic	Pnma	8.429	6.281	11.053	90°	90°	90°
CsFeO₂	98-042-1171	Orthorhombic	Pnca	5.888	11.855	16.733	90°	90°	90°

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DOI: https://doi.org/10.2478/nuka-2026-0003 | Journal eISSN: 1508-5791 | 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

Publication frequency: 4 issues per year

Keywords:

Cesium chromate,

Cesium ferrate,

Physicochemical properties,

Related subjects:

Physics,

Astronomy and astrophysics,

Physics, other

© 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)

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

Figures & Tables

Fig. 1.

Fig. 2.

Fig. 3.

Fig. 4.

Fig. 5.

Fig. 6.

Fig. 7.

Fig. 8.

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

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

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

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

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