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HP-MoO2: A High-Pressure Polymorph of Molybdenum Dioxide

Author:
Luedtke, Tobias  Wiedemann, Dennis  Efthimiopoulos, Ilias  Becker, Nils  Seidel, Stefan  Janka, Oliver  Poettgen, Rainer  Dronskowski, Richard  Koch-Mueller, Monika  Lerch, Martin  


Journal:
INORGANIC CHEMISTRY


Issue Date:
2017


Abstract(summary):

High-pressure molybdenum dioxide (HP-MoO2) was synthesized using a multianvil press at 18 GPa and 1073 K, as motivated by previous first-principles calculations. The crystal structure was determined by single crystal X-ray diffraction. The new polymorph crystallizes isotypically to HP-WO2 in the orthorhombic crystal system in space group Pnma and was found to be diamagnetic. Theoretical investigations using structure optimization at density-functional theory (DFT) level indicate a transition pressure of 5 GPa at 0 K and identify the new compound as slightly metastable at ambient pressure with respect to the thermodynamically stable monoclinic MoO2 (alpha-MoO2; Delta E-m =3D 2.2 kJ.mol(-1)).


Page:
2321---2327


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