Alkali and alkaline-earth metal dodecahydro-closo-dodecaborates: Probing structural variations via neutron vibrational spectroscopy

Unparalleled lithium and sodium superionic conduction in solid electrolytes with large monovalent cage-like anions

“…As suggested by the simulated PDOS of the isolated CB 11 H 12 − anion in Fig. 4 and borne out by PDOS results for other polyhedral hydroborate salts, 37 the neutron vibrational spectrum is typically found to be sensitive to the crystal structure arrangement.…”

Structural Behavior of Li2B10H10

“…It has been shown previously for the B 12 H 12 2− -anion-based, alkalimetal salts that the PDOS is sensitive to the crystal structure arrangement. 41 Further information about the character, symmetry, and energies of the different phonon modes contributing to the simulated PDOSs can be found in the Supporting Information. Figure 7 shows a set of three sequential heating−cooling DSC scans (5 K min −1 ) for Li 2 B 10 H 10 between 300 and 675 K. During the first heating scan, there is an endothermic feature occurring without noticeable mass loss at an onset temperature of around 640 K. This feature is reminiscent of that corresponding to the entropically driven order−disorder phase transition for Li 2 B 12 H 12 16 and suggests that some type of order−disorder transition is also occurring for Li 2 B 10 H 10 .…”

Structures of the strontium and barium dodecahydro-closo-dodecaborates

“…S2 [17]). Previous reports [2][3][4]17] have indicated that the phonon density of states is sensitive to the structural details of the B 12 H 12 2− lattice arrangements and can be used to verify particular structural models. With respect to structural stability at higher temperatures, the TGA-DSC measurements of both compounds showed no evidence of a structural phase change between 295 and 950 K.…”