Structural study of hyperstoichiometric alloys ZrMn2+x and their hydrides

Lithium Fast‐Ionic Conduction in Complex Hydrides: Review and Prospects

“…Crystal structures of a) Li 3 (NH 2 ) 2 I [70] and b) C14-type Lavesphase metal hydride ZrMnD 3 . [99] Therefore, we expect that Li 3 (NH 2 ) 2 I may be the fi rst good example of a bridge between complex hydrides and metal hydrides, which will lead to signifi cant breakthroughs in the development of materials with superior lithium ionic conductive and hydrogen storage properties.…”

“…Figure 17 compares the crystal structures of Li 3 (NH 2 ) 2 I and a representative C14-type Laves-phase metal hydride (deuteride) ZrMn 2 D 3 [ a = 0.54055 (9) nm, c = 0.87964(7) nm, space group P 6 3 mmc , and Z = 4]. [ 99 ] Interestingly [ 55 ] which agrees well with the above-mentioned range 1.05-1.68, appears to be an important contributing factor to the Lavesphase-related structure; some electronic factors such as the valence electron concentration and electronegativity also affect the formation of Laves-phase structures. To date, complex hydrides and metal hydrides have been regarded as different classes of materials, and few common guidelines for material development have been obtained (for example, with respect to hydrogen storage properties).…”

Effect of Ni concentration on the structural and hydrogen storage characteristics of Zr–Mn based laves phase system

“…They have also shown that the bond strengths between Zr-Mn, Mn-Mn and Mn-H all get significantly modified by doping by other suitable metals. Both the Zr and Mn sites can be substituted with hyper/ hypo-stoichiometry of the laves phase which often makes the presence of substitute atoms even in excess of 10 per formula unit [7][8][9][10][11][12][13]. It may be pointed out that incorporation of several metal atoms results in unwanted side reaction [14].…”

Correlation between electronic structure and thermodynamic stability of TixZr1−xMn2 hydrides

“…1 was constructed on the basis of the crystal structure of ZrMn 2 hydride. Neutron diffraction experiments [17,18] have found that hydrogen atoms preferentially occupy 12k(2) sites in the crystal with the P6 3 /mmc space group. In Fig.…”

“…The coordinates of constituent metal atoms were calculated according to the X-ray diffraction Rietveld analysis in our previous study [12]. The coordinates of hydrogen atoms in various clusters were estimated from the neutron diffraction studies [17,18], and the ratio of Zr H distance to Mn(1) (or Mn(2)) H distance was fixed at 1.17.…”