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CDW Superstructures in Hydrogen Molybdenum Bronzes HxMoO3

โœ 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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โœฆ 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 โ€ซุโ€ฌ 14.5191( 6) A > , b โ€ซุโ€ฌ 3.7944(1) A > , c โ€ซุโ€ฌ 7.7248(3) A > , โ€ซุโ€ฌ 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 โ€ซุโ€ฌ 14.543(2) A > , b โ€ซุโ€ฌ 3.8520(4) A > , c โ€ซุโ€ฌ 3.7691(4) A > , โ€ซุโ€ฌ 90.73(1)3) indicates a redistribution of the protons during this oxidation step.


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Reexamination of Protonic Locations in H
โœ Kazuo Eda; Noriyuki Sotani; Masakazu Kunitomo; Makoto Kaburagi ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 316 KB

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