Substitutions in Nd_5−xTb_xMo₃O_16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd₅Mo₃O_16+δ-Based Solid Solutions

Table 1

Parameters of pair interaction potential and charges of atomic cores (c) and shells (s).

Interaction	Potential	Parameters of potential			Atom	Charge
		A (eV)	λ (Å)	c (eV Å)
Ndc–Os	Buck	5617.22	0.268264	0.0	Ndc	2.55
Moc–Os	Buck	945.947	0.366617	0.0	Moc	5.1
Tbc–Os	Buck	3289.679	0.2887	0.0	Tb	2.55
Os–Os	Buck	508.222699	0.314838	26.8965	Oc	0.7465
Oc–Os	Spring	χ = 52.11414 eV/Å^2			Os	−2.4997