CDW Superstructures in Hydrogen Molybdenum Bronzes HxMoO3

Computing the Properties of Materials from First Principles with SIESTA

“…Every one of the four stable phases-I (x%0.33), II (x%1), III (x%1.66), and IV (x%2)-exhibits a different type of superstructure. According to a recent suggestion [218,219], the doubling of the host cell along the c-axis in phase II as well as the 3a6c superstructure in phase I can be seen as resulting from CDW-type instabilities of their FS. The SIESTA study showed that the topology of the FS is not the main driving force for the adoption of the superstructures but may be at the Fig.…”

A New Synthetic Route for Mixed-Valence Compounds: Leaching Treatments of Hydrogen Molybdenum Bronze

“…As for the positions of hydrogen atoms (or protons) in these bronzes there are two di!erent kinds of sites (&&intralayer'' and &&interlayer'' sites). The manner in which protons occupy the positions varies depending on the hydrogen content (14,16,23). MoO 3 These are hydrated metal}cation intercalation compounds of layered MoO and have been expected to be interesting catalysts with special reaction "elds as well as ion conductors.…”

Proton NMR study of the lowest-hydrogen-content molybdenum bronzeH0.26MoO3

“…Hydrogen molybdenum bronze H x MoO 3 is a hydrogen insertion compound of molybdenum trioxide and, as is well known, exhibits four types of phases with the homogeneity of approximate limits; [1][2][3][4][5] Type I ͑blue orthorhombic, 0.21ϽxϽ0.40͒, Type II ͑blue monoclinic, 0.85ϽxϽ1.04͒, Type III ͑red monoclinic, 1.55ϽxϽ1.72͒, and Type IV ͑green monoclinic, x ϭ2.0͒. Recently, a new type of hydrogen molybdenum bronzes, Type IIЈ ͑blue monoclinic, 0.25ϽxϽ0.6͒, has been discovered 6,7 in addition to these four types.…”