Dependence between calculated flexibility of lamellas of layered materials and their ability to undergo intercalation reactions

Abstract

A computational procedure has been suggested enabling estimates of the flexibility of individual layered materials from their crystallographical structure. The data about flexibility of layers have been obtained by calculation for compounds of the type Q2Y3 (Q = SbIII, BiIII; Y = Se-II, Te-II; space group of symmetry R3m), MPS3 (M = MnII, FeII, CoII, NiII, CdII,C2/m), TX2 (T = NbIV, TaIV, MoV; X = S-II, Se-II; P63/mmc), FeOCl (Pmnm), Zr(HPO4)2 (P21/n) and ROPO4 (R = VV, NbV, Mo; P4/n). The flexibility of the layers of these compounds increases in the order: Q2Y3 << MPS3 < TX2 < FeOCl = Zr(HPO4)2 < ROPO4. The same trend is observed for the ability of these compounds to form intercalates. In most of the structures given a distinct anisotropy of flexibility has been found by the calculation.