Tutton K2Zn(SO4)2(H2O)6 Salt: Structural-vibrational Properties As a Function of Temperature and Ab Initio Calculations.

Joao G. de Oliveira Neto,Jhonatam de O. Carvalho, Jacivan Marques, Gislayllson D. dos S. Souza, Luiz F. L. da Silva,Francisco F. de Sousa,Pedro F. Facanha Filho,Adenilson O. dos Santos,Rossano Lang

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY（2024）

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摘要

•A calculated bandgap of 4.66 eV for the KZnSOH is typical of insulating material.•KZnSOH crystal is stable thermally from 300 K up to ≈ 345 K.•KZnSOH presents a high enthalpy of dehydration (77.4 kJ/ mol H2O)•Two phase transformations and one phase transition occur between 370 K and 620 K.•DFT calculations support the vibrational modes assignments in FT-IR and Raman spectra.

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关键词

Tutton salt,K2Zn(SO4)2(H2O)6 double salt,Crystals growth,Structural, electronic, vibrational, and thermal properties,DFT calculations,Phase changes

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