0000000000236395
AUTHOR
P. Rodriguez-hernandez
High-Pressure Monoclinic-Monoclinic Transition in Fergusonite-type HoNbO4
In this paper we perform a high-pressure study of fergusonite-type HoNbO4. Powder x-ray diffraction experiments and ab initio density-functional theory simulations provide evidence of a phase transition at 18.9(1.1) GPa from the monoclinic fergusonite-type structure (space group I2/a) to another monoclinic polymorph described by space group P21/c. The phase transition is reversible and the high-pressure structural behavior is different than the one previously observed in related niobates. The high-pressure phase remains stable up to 29 GPa. The observed transition involves a change in the Nb coordination number from 4 to 6, and it is driven by mechanical instabilities. We have determined th…
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid† †Electronic supplementary information (ESI) available: Analysis of the pressure-induced amorphization in Au2S and calculated band structure. See DOI: 10.1039/c9sc00371a
Cubic cuprite-type gold(i) sulfide presents unique chemical bonding, which makes it unmodelable using current DFT methods, and a computational challenge.