Electronic Lone Pair Localization and Electrostatic Energy Calculations: Application to α-PbO, SnO, Pb1-x(TiO)xO, Pb3O4, Pb3(V,P)2O8, and a BiSrCaCuO-Type Superconductor

Characterization of New Lead-Based Monophosphate Tungsten Bronzes, Pbx(PO2)4(WO3)2m(6≤m≤10)

“…8. The location of the lone pair (¸) has been established using the program PAIR developed by Le Bellac et al (22) assuming for Pb> a polarizability of 6.8 (23): it corresponds to a position (x"0.297, y"0.05, z"0.266) that involves a Pb-¸distance of 0.85 A s and a PbO ţ etrahedron in good agreement with previous studies (24,25).…”

Bi3+Electronic Lone Pair Configuration in the Modulated Bi-2212 Type Oxides

“…In particular, the influence of the Pb lone pair on the existence and stabilization of the modulated structure of !PbO at low temperature has been clarified (12). In the same study, a first approach to the localization of the Bi> lone pair in a Bi-2212 superconducting oxide was given, but on the basis of partial and unreliable structural results.…”

The origin of the electron distribution in SnO

“…The formation of the lone pair is thus considered to be purely an electrostatic phenomenon as the point charge responds to the asymmetric electrostatic field within the crystal. From these calculations the location of lone pairs has been determined for distorted crystal structures 6 but direct calculation of the stabilization of the crystal cannot be achieved. In addition these models provide no information on the electronic effects of the lone pairs on chemical reactivity and thus represent a mechanism of locating the lone pair once their existence has already been established.…”