Elastic and electronic properties of the alkali pnictide compounds Li3Sb, Li3Bi, Li2NaSb and Li2NaBi

Influence of polymorphism on the electrochemical behavior of M Sb negative electrodes in Li/Na batteries

“…Its first derivative towards pression, namely, is also given for a sake of comparison with experimental data. Results are presented in Table 2 and compare well with previous calculations for Li 3 Sb C [43,14]. B 0 is always larger for cubic polymorphs compared to hexagonal ones, by around 10%, in agreement with their respective volume per formula unit reported in Table 1 and thus to their respective compacity.…”

First-principle study on lithium intercalated antimonides Ag3Sb and Mg3Sb2

“…Similarly, Li 2 AgSb crystallizes in face centered cubic phase with the lattice parameter a=6.591 Å [25]. The estimated lattice parameter from the present calculations is 6.571 Å, which is in good agreement with the experimental value [25] and also with the previously reported values [27][28][29][30][31]. In the case of Mg 3 Sb 2 , the experimental investigations [16] reported that the compound crystallizes in hexagonal structure with the lattice parameters a=4.573 Å and b=7.229 Å, which are comparable with results of present calculations (a=4.563 Å and c = 7.2145 Å).…”

“…The band structure of Li 3 Sb shown in Fig. 3e revealed an indirect band gap of 0.7 eV, which is in good agreement with the earlier reported value of 0.71 eV [31].…”

Structural electronic and dynamic properties of Li3Bi and Li2NaBi

“…Three of them are acoustic and 9 of the are optic modes. For Li 3 Bi and Li 2 NaBi compounds 3 of the optic modes are Transverse Optic (TO) in-plane modes, 3 of the are TO out-of [7] 30.27 4.14 6.738 [1] 28.48 6.722 [5] Li 2 NaBi 6.824a 27.75 3.80 6.909 [7] 27.34 3.86 7.016 [1] 25.36 a Present Work. figure 3 it can be seen that 3 acoustic modes are located at 0 cm −1 frequency value as expected.…”

“…Zhou et al [1] demostrated that the oxidized derivatives of Li 3 Bi are potential composite materials. Klalrasse et al [7] investigated the electronic and elastic properties of Li 3 Sb, Li 3 Bi, Li 2 NaSb and Li 2 NaBi materials using the General Gradient Approach and Local Density Approach within the Wien2k programe. Wang et al [8] synthesized Li 3 Bi by using thin bismuth film as an anode.…”