Structure and vibrational dynamics of isotopically labeled lithium borohydride using neutron diffraction and spectroscopy

First-principles studies of phase stability and crystal structures in Li-Zn mixed-metal borohydrides

“…For LiBH 4 , we find no soft-mode instabilities for the orthorhombic LiBH 4 phase (Pnma), which agrees with previous theoretical calculations 50,57-59 . Our calculations indicate that the Pnma phase LiBH 4 is (at least locally) stable at zero and finite temperature, which agrees with the experimental observation of Hartman et al 46 that the observed low temperature (T=3.5K) phase is Pnma. The largest discrepancy between the X-ray and neutron experimental structures for LiZn 2 (BH 4 ) 5 is the orientation of BH 4 group, which provides an interesting case to understand the trends in phonon and their effect on the thermodynamic stability as a function of structure.…”

“…We found 12 entries for LiBH 4 in the Inorganic Crystal Structure Database (ICSD) 49 , and calculated all of these available crystal structures of LiBH 4 , to determine the one which possesses the lowest static DFT energy. With four BH 4 units tetrahedrally arranged around a Li atom, the structure of LiBH 4 with the lowest static DFT energy is orthorhombic with space group Pnma, which is in agreement with the observed low temperature (T=3.5K) phase 46 . Upon DFT relaxation of the experimental crystal structure of LiBH 4 , the lattice parameters, a, b, and c are 7.32, 4.38 and 6.58Å, respectively, which are within 2.8% of experimental values (table I).…”

Structure and Properties of NaBH4·2H2O and NaBH4

“…To overcome these drawbacks, isotopically labelled borohydride samples are prepared [13] and neutron and X-ray diffraction techniques are combined. [14] On the other hand, in light hydrides X-ray diffraction on its own was shown to be a powerful tool to locate hydrogen atoms and was applied to potential hydrogen storage materials.…”

Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system

“…7,[16][17][18][19][20][21][22][23] In the LiBH 4 + xLiI pseudobinary system, possible intermediate ͑IM͒ phases are predicted to be stable at low x-values and a crystalline structure of the IM phase with x = 0.14 is shown in Fig. 4.…”