The terms in Equation (1) include bond energies (Ebond), the energy to penalize over-coordination of atoms (Eover), the energy to stabilize under-coordination of atoms (Eunder), lone-pair energies (Elp), valence-angle energies (Eval), van der Waals interactions (Evdwaals) and terms to ...
Figure 9. Temperature dependent lattice parameters: panel (a) shows the lattice parameters, while panel (b) shows the monoclinic angle and the unit cell volume. 4. Conclusions In this paper, we propose a new route to synthesize the mixed valence mineral (Fe2+)(Fe3+)2(PO3OH)4(H2O)4....