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Experimental and theoretical studies of the LiBH₄-LiI phase diagram.

ABSTRACT: The hexagonal structure of LiBH₄ at room temperature can be stabilised by substituting the BH₄^- anion with I^-, leading to high Li-ion conductive materials. A thermodynamic description of the pseudo-binary LiBH₄-LiI system is presented. The system has been explored investigating several compositions, synthetized by ball milling and subsequently annealed. X-ray diffraction and Differential Scanning Calorimetry have been exploited to determine structural and thermodynamic features of various samples. The monophasic zone of the hexagonal Li(BH₄)_1-x(I)_x solid solution has been experimentally defined equal to 0.18 ≤ x ≤ 0.60 at 25 °C. In order to establish the formation of the hexagonal solid solution, the enthalpy of mixing was experimentally determined, converging to a value of 1800 ± 410 J mol^-1. Additionally, the enthalpy of melting was acquired for samples that differ in molar fraction. By merging experimental results, literature data and ab initio theoretical calculations, the pseudo-binary LiBH₄-LiI phase diagram has been assessed and evaluated across all compositions and temperature ranges by applying the CALPHAD method.

SUBMITTER: Mazzucco A

PROVIDER: S-EPMC11018216 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature

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Experimental and theoretical studies of the LiBH4-LiI phase diagram.

Mazzucco Asya A Dematteis Erika Michela EM Gulino Valerio V Corno Marta M Sgroi Mauro Francesco MF Palumbo Mauro M Baricco Marcello M

RSC advances 20240415 17

The hexagonal structure of LiBH4 at room temperature can be stabilised by substituting the BH4- anion with I-, leading to high Li-ion conductive materials. A thermodynamic description of the pseudo-binary LiBH4-LiI system is presented. The system has been explored investigating several compositions, synthetized by ball milling and subsequently annealed. X-ray diffraction and Differential Scanning Calorimetry have been exploited to determine ...[more]

PMID: 38623301

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Project description:Layered orthorhombic single crystals of EuYCuTe3 are synthesized using the ampoule method from the elemental precursors taken in the ratio of 1 Eu:1 Y:1 Cu:3 Te by heating up to 1120 K with an excess of CsI as flux. The orthorhombic structure of EuYCuTe3 is established, and structural parameters are obtained using X-ray diffraction. At ambient conditions, the sample crystallizes in the space group Pnma with the unit cell parameters a = 11.2730(7) Å, b = 4.3214(3) Å, c = 14.3271(9) Å. The structure is composed of vertex-connected [CuTe4]7- tetrahedra, which form chains along the [010] direction, and of edge-connected [YTe6]9- octahedra, which form layers parallel to the (010) plane. The Eu2+ cations are found in a capped trigonal prismatic coordination of Te2- anions. The structural phase transition from the α to the β phase is discovered upon heating the sample to 323 K, which comes accompanied with a decrease of [CuTe4]7- tetrahedral distortion. The symmetry of the high-temperature phase is established as ordered in the space group Cmcm (a = 4.3231(3) Å, b = 14.3328(9) Å, c = 11.2843(7) Å). The nature and microscopic mechanism of the phase transition is discussed. By cooling it down below 3 K, the soft ferromagnetic properties of EuYCuTe3 are discovered. The correlation of the ferromagnetic transition temperature in the series of chalcogenides EuYCuCh3 (Ch = S, Se, Te) with the ionic radius of the chalcogenide anion is established. The structural dynamical elastic properties of α- and β-EuYCuTe3 were calculated within the ab initio approach. The vibrational mode frequencies and decomposition on irreducible representations, as well as the degree of ion involvement in each mode, were determined. The calculations reveal an imaginary mode in the Y-point of the Brillouin zone in the high symmetry β-EuYCuTe3 phase. This finding explains the nature of structural reconstruction in EuYCuTe3 crystal as a second-order phase transition induced by soft mode condensation at the edge of the Brillouin zone. The exfoliation of a single layer is simulated theoretically. The exfoliation energy is estimated, and the dynamical properties of EuYCuTe3 single layers are studied.

Dataset Information

Experimental and theoretical studies of the LiBH₄-LiI phase diagram.

Publications

Experimental and theoretical studies of the LiBH<sub>4</sub>-LiI phase diagram.

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