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- W2319329188 abstract "The reorientational dynamics of tetrahydroborate (BH4–) anions in the hexagonal 1:1 LiBH4–LiI solid solution were characterized by quasielastic neutron scattering (QENS) with results extended to high momentum transfers (Q). Measurements are compared in detail to results for LiBH4 and to a range of models describing the various possible reorientational mechanisms. The high reorientational mobility compared to that for BH4– in other solid-state environments reflects a favorable combination of the underlying hexagonal close-packed lattice and the unusually large BH4– crystallographic site stabilized by the presence of the I– anions throughout the structure. QENS data up to momentum transfers of 4.2 Å–1 at 125 K reveal a dominant uniaxial reorientation mechanism consisting of rapid BH4– diffusive-like rotational motions of three H atoms in a ring around the c-directed trigonal B–H axis, with the fourth axial H atom remaining stationary. By 200 K, this diffusive ring of three H atoms undergoes noticeable jump exchanges with the axial H atom, identical to what has been observed for BH4– reorientations in hexagonal LiBH4 at much higher temperature. The two separate mechanisms are consistent with the two reorientational motions revealed recently by NMR measurements. An average rotational activation energy of 36 meV ± 1 meV is derived over a wide temperature range." @default.
- W2319329188 created "2016-06-24" @default.
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- W2319329188 date "2013-06-04" @default.
- W2319329188 modified "2023-10-14" @default.
- W2319329188 title "Evolution of the Reorientational Motions of the Tetrahydroborate Anions in Hexagonal LiBH<sub>4</sub>–LiI Solid Solution by High-<i>Q</i> Quasielastic Neutron Scattering" @default.
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- W2319329188 doi "https://doi.org/10.1021/jp403636k" @default.
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