The above comment on our article (Müller et al 2025 J. Phys.: Condens. Matter 36 325706) criticizes our assignment of the chemical bond in phase-change chalcogenides, such as GeTe, as electron-rich (‘hypervalent’). The authors claim that these bonds, and all those in (GeTe) 1−x (Sb2Te3)x crystals, are electron-deficient and partially multicentre in nature. We show, particularly by focusing on electron-counting rules, that the latter claim is incorrect. It arises from inaccurate counting of electrons in GeTe, in particular, and the mistaken belief that density-based calculations, such as the quantum theory of atoms in molecules (QTAIM) of Bader, suffice to identify the bonding character in molecules or solids.
quantum theory of atoms in molecules (QTAIM)
,chemical bonding
,density functional calculations
,chalcogenide materials
,electron-rich multicentre (‘hypervalent’) bonding
,phase-change materials
