A New Route to Alkali Metal Aluminum Hydrides Maih₄with M = Na, K, Rb, Cs and Structural Features for the Whole Family with M = Li TO Cs

Effects of milling, doping and cycling of NaAlH4 studied by vibrational spectroscopy and X-ray diffraction

“…The cell parameters at 10 K and room temperature are consistent with those reported in previous work [11,14,[24][25][26][27][28]. However, they show small but significant differences among the samples (up to 30 e.s.d.…”

“…The deuteride NaAlD 4 (>99% D, sample 4, see experiment No. 5 in Table 1) was synthesized by the literature method [14]. X-ray powder diffraction (XPD) analysis (see Table 1) indicated that the hydride samples were single phase while the deuteride sample contained ∼5 wt.% NaF and ∼25 wt.% metallic Al.…”

Crystal Structure Relation between Tetragonal and Orthorhombic CsAlD4: DFT and Time‐of‐Flight Neutron Powder Diffraction Studies

“…The lattice parameters agree within the accuracy of this measurement to the lattice parameters reported previously. [2,13] Figure 3 shows a comparison between theoretically predicted (DFT this study) and experimentally determined (TOF this study) interatomic distances plotted up to 4 Å. From this comparison it can be concluded that the experimentally determined atomic positions for the orthorhombic phase fit very well with those predicted from DFT calculations.…”

“…[2] The choice of the space group was based on the assumption that the tetragonal CsAlH 4 is isostructural to NaAlH 4 . The lattice parameters were significantly different 1.598(6)/1.639(5) LiAlD 4 (295 K) [15] 1.603(7)/1.633(5) NaAlD 4 (295 K) [17] 1.626(2) KAlD 4 (295 K) [16] 1.546(13)/1.669 (13) to the predicted values of Ravindran et al [9] In the present work, the CsAlD 4 structure was refined from TOF neutron diffraction. The final Rietveld refinement plot for data measured with the detector bank at 34.96°is shown in Figure 4.…”

The crystal structure of KAlD4

“…KAlD 4 was prepared by the method of Bastide et al [25] by adding LiAlD 4 to a mixture of KF and AlEt 3 in Et 2 O and subsequent cleansing of the precipitate with Et 2 O. All reactions and operations were performed under argon in a glove box or using standard Schlenk techniques with oxygen and water free solvents.…”