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Experimental and computational studies on structural transitions in the pseudobinary system
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Image of FIG. 1.
FIG. 1.

Powder XRD profiles of . The diffraction peaks are calibrated by Si internal standard. The standard diffraction peaks of the LT (orthorhombic) and HT (hexagonal) phases of are shown for reference (Ref. 7).

Image of FIG. 2.
FIG. 2.

DSC profiles of . The intensities are normalized to show the heat flow per mole of the formula unit of . The area of the endothermic peak of each profile gives the experimental value of the enthalpy change , e.g., 4.18 kJ/mol with .

Image of FIG. 3.
FIG. 3.

Structural transition temperatures of as a function of value (top axis) and LiI mol% (bottom axis). The IM phases are predicted with .

Image of FIG. 4.
FIG. 4.

Crystalline structure of a possible IM phase of (in LiI space group ). Red, yellow, and black circles correspond to Li, I, and H sites, respectively. B atoms are embedded in blue tetrahedron.


Generic image for table
Table I.

Lattice constants, and , of the HT [hexagonal, lithium super(fast-)ionic conduction] phase for , 0.33, and 1.00; structural transition temperature ; and experimental and computational values of enthalpy change, and (calculated for the transition from the LT to HT phases); for , value of in square bracket was calculated for the transition from the IM to HT phases using a possible IM phase of (shown in Fig. 4). Lattice constants for , 0.14, and 0.20 are left blank as none of them are indexed by orthorhombic and hexagonal unit cells. Lattice constants of (hexagonal-)LiI are also added for reference.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system