Under ambient condition PdSe2 has the PdS2-type structure. The crystal structure of PdSe2 under pressure (up to 30 GPa) was investigated at room temperature by X-ray diffraction in an energy-dispersive configuration using a diamond anvil cell with a mixture of water/ethanol/methanol as a pressure transmitting medium. A reversible structural transition from the PdS2-type to the pyrite-type structure occurs around 10 GPa, and the applied pressure reduces the spacing between adjacent 2/proportional to [PdSe2] layers of the PdS2-type structure to form the three-dimensional lattice of the pyrite-type structure. First principles and extended Hückel electronic band structure calculations were carried out to confirm the observed pressure-induced structural changes. We also examined why the isoelectronic analogues NiSe2 and PtSe2 adopt structures different from the PdS2-type structure on the basis of qualitative electronic structure considerations.

No abstract

No abstract

Structure Structure D 2000Experimental and Theoretical Investigation on the Relative Stability of the PdS 2 -and Pyrite-Type Structures of PdSe 2 . -Energy-dispersive XRD at room temperature reveals that PdSe2, crystallizing in the orthorhombic space group Pbca with Z = 4 at ambient pressure, undergoes a reversible structural transition from the PdS2-type to the pyrite-type structure at a pressure around 10 GPa. The observed pressure-induced structural changes are characterized by DFT and extended Hueckel electronic band structure calculations. -(SOULARD, C.; ROCQUEFELTE, X.; PETIT, P.-E.; EVAIN, M.; JOBIC*, S.; ITLE, J.-P.; MUNSCH, P.; KOO, H.-J.; WHANGBO, M.-H.; Inorg.

No abstract