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Main Title: HP-MoO2: A High-Pressure Polymorph of Molybdenum Dioxide
Author(s): Lüdtke, Tobias Clemens
Wiedemann, Dennis
Efthimiopoulos, Ilias
Becker, Nils
Seidel, Stefan
Janka, Oliver
Pöttgen, Rainer
Dronskowski, Richard
Koch-Müller, Monika
Lerch, Martin
Type: Article
Language Code: en
Is Part Of: 10.14279/depositonce-6027
Abstract: 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 (α-MoO2; ΔEm = 2.2 kJ·mol–1).
Issue Date: 2017
Date Available: 23-Dec-2017
DDC Class: 546 Anorganische Chemie
Subject(s): HP-MoO2
molybdenum dioxide
Journal Title: Inorganic Chemistry
Publisher: American Chemical Society
Publisher Place: Washington, DC
Volume: 56
Issue: 4
Publisher DOI: 10.1021/acs.inorgchem.6b03067
Page Start: 2321
Page End: 2327
ISSN: 1520-510X
Appears in Collections:FG Anorganische Chemie - Festkörper- und Materialchemie » Publications

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