CDW Superstructures in Hydrogen Molybdenum Bronzes HxMoO3
โ Scribed by Stefan Adams
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 569 KB
- Volume
- 149
- Category
- Article
- ISSN
- 0022-4596
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โฆ Synopsis
Hydrogen molybdenum bronzes H x MoO 3 (0< x < 2) are consistently described as low-dimensional mixed conductors, whose properties under ambient conditions are controlled by charge density wave modulations. Proton conduction pathways in the bronzes are modeled by a bond valence approach. The redistribution of hydrogen during the intercalation process between two types of potential proton sites is simulated in a molecular mechanics study. Therefrom a structure model for the bronze phase II (0.85 < x < 1.04) is derived, which permits a Rietveld re5nement of its previously unknown structure from powder X-ray data (space group I12/m1; a โซุโฌ 14.5191( 6) A > , b โซุโฌ 3.7944(1) A > , c โซุโฌ 7.7248(3) A > , โซุโฌ 93.743(2)3 for x+0.9). Both the doubling of the host cell along the c-axis in phase II and the 6 ุ c superstructure found for phase I with x+1/3 meet the expectations for quasi-one-dimensional Peierls distorted systems. Modi-5cations in the structure, proton ordering, and properties of the bronzes are studied as a function of temperature. A time-resolved powder XRD investigation on the oxidation of phase II indicates the existence of a intermediate phase H 0.6 MoO 3 . The powder structure determination of this metastable phase (space group C2/m, a โซุโฌ 14.543(2) A > , b โซุโฌ 3.8520(4) A > , c โซุโฌ 3.7691(4) A > , โซุโฌ 90.73(1)3) indicates a redistribution of the protons during this oxidation step.
๐ SIMILAR VOLUMES
We reexamined the protonic locations in the phase of hydrogen molybdenum bronze (H 0.26 MoO 3 ) with the lowest hydrogen content by lineshape analysis using a computer simulation, in which we dealt with systems containing more than three protons. NMR spectra were simulated for various models with a