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